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_ElecNone_VdwLJ_GeomP1P1_VF_avx_128_fma_single
38 * Electrostatics interaction: None
39 * VdW interaction: LennardJones
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecNone_VdwLJ_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;
75 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
78 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
79 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
80 __m128 dummy_mask,cutoff_mask;
81 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
82 __m128 one = _mm_set1_ps(1.0);
83 __m128 two = _mm_set1_ps(2.0);
89 jindex = nlist->jindex;
91 shiftidx = nlist->shift;
93 shiftvec = fr->shift_vec[0];
94 fshift = fr->fshift[0];
97 vdwtype = mdatoms->typeA;
99 /* Avoid stupid compiler warnings */
100 jnrA = jnrB = jnrC = jnrD = 0;
109 for(iidx=0;iidx<4*DIM;iidx++)
114 /* Start outer loop over neighborlists */
115 for(iidx=0; iidx<nri; iidx++)
117 /* Load shift vector for this list */
118 i_shift_offset = DIM*shiftidx[iidx];
120 /* Load limits for loop over neighbors */
121 j_index_start = jindex[iidx];
122 j_index_end = jindex[iidx+1];
124 /* Get outer coordinate index */
126 i_coord_offset = DIM*inr;
128 /* Load i particle coords and add shift vector */
129 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
131 fix0 = _mm_setzero_ps();
132 fiy0 = _mm_setzero_ps();
133 fiz0 = _mm_setzero_ps();
135 /* Load parameters for i particles */
136 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
138 /* Reset potential sums */
139 vvdwsum = _mm_setzero_ps();
141 /* Start inner kernel loop */
142 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
145 /* Get j neighbor index, and coordinate index */
150 j_coord_offsetA = DIM*jnrA;
151 j_coord_offsetB = DIM*jnrB;
152 j_coord_offsetC = DIM*jnrC;
153 j_coord_offsetD = DIM*jnrD;
155 /* load j atom coordinates */
156 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
157 x+j_coord_offsetC,x+j_coord_offsetD,
160 /* Calculate displacement vector */
161 dx00 = _mm_sub_ps(ix0,jx0);
162 dy00 = _mm_sub_ps(iy0,jy0);
163 dz00 = _mm_sub_ps(iz0,jz0);
165 /* Calculate squared distance and things based on it */
166 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
168 rinvsq00 = gmx_mm_inv_ps(rsq00);
170 /* Load parameters for j particles */
171 vdwjidx0A = 2*vdwtype[jnrA+0];
172 vdwjidx0B = 2*vdwtype[jnrB+0];
173 vdwjidx0C = 2*vdwtype[jnrC+0];
174 vdwjidx0D = 2*vdwtype[jnrD+0];
176 /**************************
177 * CALCULATE INTERACTIONS *
178 **************************/
180 /* Compute parameters for interactions between i and j atoms */
181 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
182 vdwparam+vdwioffset0+vdwjidx0B,
183 vdwparam+vdwioffset0+vdwjidx0C,
184 vdwparam+vdwioffset0+vdwjidx0D,
187 /* LENNARD-JONES DISPERSION/REPULSION */
189 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
190 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
191 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
192 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
193 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
195 /* Update potential sum for this i atom from the interaction with this j atom. */
196 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
200 /* Update vectorial force */
201 fix0 = _mm_macc_ps(dx00,fscal,fix0);
202 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
203 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
205 fjptrA = f+j_coord_offsetA;
206 fjptrB = f+j_coord_offsetB;
207 fjptrC = f+j_coord_offsetC;
208 fjptrD = f+j_coord_offsetD;
209 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
210 _mm_mul_ps(dx00,fscal),
211 _mm_mul_ps(dy00,fscal),
212 _mm_mul_ps(dz00,fscal));
214 /* Inner loop uses 35 flops */
220 /* Get j neighbor index, and coordinate index */
221 jnrlistA = jjnr[jidx];
222 jnrlistB = jjnr[jidx+1];
223 jnrlistC = jjnr[jidx+2];
224 jnrlistD = jjnr[jidx+3];
225 /* Sign of each element will be negative for non-real atoms.
226 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
227 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
229 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
230 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
231 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
232 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
233 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
234 j_coord_offsetA = DIM*jnrA;
235 j_coord_offsetB = DIM*jnrB;
236 j_coord_offsetC = DIM*jnrC;
237 j_coord_offsetD = DIM*jnrD;
239 /* load j atom coordinates */
240 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
241 x+j_coord_offsetC,x+j_coord_offsetD,
244 /* Calculate displacement vector */
245 dx00 = _mm_sub_ps(ix0,jx0);
246 dy00 = _mm_sub_ps(iy0,jy0);
247 dz00 = _mm_sub_ps(iz0,jz0);
249 /* Calculate squared distance and things based on it */
250 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
252 rinvsq00 = gmx_mm_inv_ps(rsq00);
254 /* Load parameters for j particles */
255 vdwjidx0A = 2*vdwtype[jnrA+0];
256 vdwjidx0B = 2*vdwtype[jnrB+0];
257 vdwjidx0C = 2*vdwtype[jnrC+0];
258 vdwjidx0D = 2*vdwtype[jnrD+0];
260 /**************************
261 * CALCULATE INTERACTIONS *
262 **************************/
264 /* Compute parameters for interactions between i and j atoms */
265 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
266 vdwparam+vdwioffset0+vdwjidx0B,
267 vdwparam+vdwioffset0+vdwjidx0C,
268 vdwparam+vdwioffset0+vdwjidx0D,
271 /* LENNARD-JONES DISPERSION/REPULSION */
273 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
274 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
275 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
276 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
277 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
279 /* Update potential sum for this i atom from the interaction with this j atom. */
280 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
281 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
285 fscal = _mm_andnot_ps(dummy_mask,fscal);
287 /* Update vectorial force */
288 fix0 = _mm_macc_ps(dx00,fscal,fix0);
289 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
290 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
292 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
293 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
294 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
295 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
296 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
297 _mm_mul_ps(dx00,fscal),
298 _mm_mul_ps(dy00,fscal),
299 _mm_mul_ps(dz00,fscal));
301 /* Inner loop uses 35 flops */
304 /* End of innermost loop */
306 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
307 f+i_coord_offset,fshift+i_shift_offset);
310 /* Update potential energies */
311 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
313 /* Increment number of inner iterations */
314 inneriter += j_index_end - j_index_start;
316 /* Outer loop uses 7 flops */
319 /* Increment number of outer iterations */
322 /* Update outer/inner flops */
324 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*35);
327 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_avx_128_fma_single
328 * Electrostatics interaction: None
329 * VdW interaction: LennardJones
330 * Geometry: Particle-Particle
331 * Calculate force/pot: Force
334 nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_avx_128_fma_single
335 (t_nblist * gmx_restrict nlist,
336 rvec * gmx_restrict xx,
337 rvec * gmx_restrict ff,
338 t_forcerec * gmx_restrict fr,
339 t_mdatoms * gmx_restrict mdatoms,
340 nb_kernel_data_t * gmx_restrict kernel_data,
341 t_nrnb * gmx_restrict nrnb)
343 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
344 * just 0 for non-waters.
345 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
346 * jnr indices corresponding to data put in the four positions in the SIMD register.
348 int i_shift_offset,i_coord_offset,outeriter,inneriter;
349 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
350 int jnrA,jnrB,jnrC,jnrD;
351 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
352 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
353 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
355 real *shiftvec,*fshift,*x,*f;
356 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
358 __m128 fscal,rcutoff,rcutoff2,jidxall;
360 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
361 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
362 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
363 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
365 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
368 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
369 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
370 __m128 dummy_mask,cutoff_mask;
371 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
372 __m128 one = _mm_set1_ps(1.0);
373 __m128 two = _mm_set1_ps(2.0);
379 jindex = nlist->jindex;
381 shiftidx = nlist->shift;
383 shiftvec = fr->shift_vec[0];
384 fshift = fr->fshift[0];
385 nvdwtype = fr->ntype;
387 vdwtype = mdatoms->typeA;
389 /* Avoid stupid compiler warnings */
390 jnrA = jnrB = jnrC = jnrD = 0;
399 for(iidx=0;iidx<4*DIM;iidx++)
404 /* Start outer loop over neighborlists */
405 for(iidx=0; iidx<nri; iidx++)
407 /* Load shift vector for this list */
408 i_shift_offset = DIM*shiftidx[iidx];
410 /* Load limits for loop over neighbors */
411 j_index_start = jindex[iidx];
412 j_index_end = jindex[iidx+1];
414 /* Get outer coordinate index */
416 i_coord_offset = DIM*inr;
418 /* Load i particle coords and add shift vector */
419 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
421 fix0 = _mm_setzero_ps();
422 fiy0 = _mm_setzero_ps();
423 fiz0 = _mm_setzero_ps();
425 /* Load parameters for i particles */
426 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
428 /* Start inner kernel loop */
429 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
432 /* Get j neighbor index, and coordinate index */
437 j_coord_offsetA = DIM*jnrA;
438 j_coord_offsetB = DIM*jnrB;
439 j_coord_offsetC = DIM*jnrC;
440 j_coord_offsetD = DIM*jnrD;
442 /* load j atom coordinates */
443 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
444 x+j_coord_offsetC,x+j_coord_offsetD,
447 /* Calculate displacement vector */
448 dx00 = _mm_sub_ps(ix0,jx0);
449 dy00 = _mm_sub_ps(iy0,jy0);
450 dz00 = _mm_sub_ps(iz0,jz0);
452 /* Calculate squared distance and things based on it */
453 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
455 rinvsq00 = gmx_mm_inv_ps(rsq00);
457 /* Load parameters for j particles */
458 vdwjidx0A = 2*vdwtype[jnrA+0];
459 vdwjidx0B = 2*vdwtype[jnrB+0];
460 vdwjidx0C = 2*vdwtype[jnrC+0];
461 vdwjidx0D = 2*vdwtype[jnrD+0];
463 /**************************
464 * CALCULATE INTERACTIONS *
465 **************************/
467 /* Compute parameters for interactions between i and j atoms */
468 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
469 vdwparam+vdwioffset0+vdwjidx0B,
470 vdwparam+vdwioffset0+vdwjidx0C,
471 vdwparam+vdwioffset0+vdwjidx0D,
474 /* LENNARD-JONES DISPERSION/REPULSION */
476 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
477 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
481 /* Update vectorial force */
482 fix0 = _mm_macc_ps(dx00,fscal,fix0);
483 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
484 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
486 fjptrA = f+j_coord_offsetA;
487 fjptrB = f+j_coord_offsetB;
488 fjptrC = f+j_coord_offsetC;
489 fjptrD = f+j_coord_offsetD;
490 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
491 _mm_mul_ps(dx00,fscal),
492 _mm_mul_ps(dy00,fscal),
493 _mm_mul_ps(dz00,fscal));
495 /* Inner loop uses 30 flops */
501 /* Get j neighbor index, and coordinate index */
502 jnrlistA = jjnr[jidx];
503 jnrlistB = jjnr[jidx+1];
504 jnrlistC = jjnr[jidx+2];
505 jnrlistD = jjnr[jidx+3];
506 /* Sign of each element will be negative for non-real atoms.
507 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
508 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
510 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
511 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
512 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
513 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
514 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
515 j_coord_offsetA = DIM*jnrA;
516 j_coord_offsetB = DIM*jnrB;
517 j_coord_offsetC = DIM*jnrC;
518 j_coord_offsetD = DIM*jnrD;
520 /* load j atom coordinates */
521 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
522 x+j_coord_offsetC,x+j_coord_offsetD,
525 /* Calculate displacement vector */
526 dx00 = _mm_sub_ps(ix0,jx0);
527 dy00 = _mm_sub_ps(iy0,jy0);
528 dz00 = _mm_sub_ps(iz0,jz0);
530 /* Calculate squared distance and things based on it */
531 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
533 rinvsq00 = gmx_mm_inv_ps(rsq00);
535 /* Load parameters for j particles */
536 vdwjidx0A = 2*vdwtype[jnrA+0];
537 vdwjidx0B = 2*vdwtype[jnrB+0];
538 vdwjidx0C = 2*vdwtype[jnrC+0];
539 vdwjidx0D = 2*vdwtype[jnrD+0];
541 /**************************
542 * CALCULATE INTERACTIONS *
543 **************************/
545 /* Compute parameters for interactions between i and j atoms */
546 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
547 vdwparam+vdwioffset0+vdwjidx0B,
548 vdwparam+vdwioffset0+vdwjidx0C,
549 vdwparam+vdwioffset0+vdwjidx0D,
552 /* LENNARD-JONES DISPERSION/REPULSION */
554 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
555 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
559 fscal = _mm_andnot_ps(dummy_mask,fscal);
561 /* Update vectorial force */
562 fix0 = _mm_macc_ps(dx00,fscal,fix0);
563 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
564 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
566 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
567 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
568 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
569 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
570 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
571 _mm_mul_ps(dx00,fscal),
572 _mm_mul_ps(dy00,fscal),
573 _mm_mul_ps(dz00,fscal));
575 /* Inner loop uses 30 flops */
578 /* End of innermost loop */
580 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
581 f+i_coord_offset,fshift+i_shift_offset);
583 /* Increment number of inner iterations */
584 inneriter += j_index_end - j_index_start;
586 /* Outer loop uses 6 flops */
589 /* Increment number of outer iterations */
592 /* Update outer/inner flops */
594 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*30);