2 #error This file must be processed with the Gromacs pre-preprocessor
4 /* #if INCLUDE_HEADER */
11 #include "../nb_kernel.h"
12 #include "types/simple.h"
16 #include "gmx_math_x86_sse4_1_double.h"
17 #include "kernelutil_x86_sse4_1_double.h"
20 /* ## List of variables set by the generating script: */
22 /* ## Setttings that apply to the entire kernel: */
23 /* ## KERNEL_ELEC: String, choice for electrostatic interactions */
24 /* ## KERNEL_VDW: String, choice for van der Waals interactions */
25 /* ## KERNEL_NAME: String, name of this kernel */
26 /* ## KERNEL_VF: String telling if we calculate potential, force, or both */
27 /* ## GEOMETRY_I/GEOMETRY_J: String, name of each geometry, e.g. 'Water3' or '1Particle' */
29 /* ## Setttings that apply to particles in the outer (I) or inner (J) loops: */
30 /* ## PARTICLES_I[]/ Arrays with lists of i/j particles to use in kernel. It is */
31 /* ## PARTICLES_J[]: just [0] for particle geometry, but can be longer for water */
32 /* ## PARTICLES_ELEC_I[]/ Arrays with lists of i/j particle that have electrostatics */
33 /* ## PARTICLES_ELEC_J[]: interactions that should be calculated in this kernel. */
34 /* ## PARTICLES_VDW_I[]/ Arrays with the list of i/j particle that have VdW */
35 /* ## PARTICLES_VDW_J[]: interactions that should be calculated in this kernel. */
37 /* ## Setttings for pairs of interactions (e.g. 2nd i particle against 1st j particle) */
38 /* ## PAIRS_IJ[]: Array with (i,j) tuples of pairs for which interactions */
39 /* ## should be calculated in this kernel. Zero-charge particles */
40 /* ## do not have interactions with particles without vdw, and */
41 /* ## Vdw-only interactions are not evaluated in a no-vdw-kernel. */
42 /* ## INTERACTION_FLAGS[][]: 2D matrix, dimension e.g. 3*3 for water-water interactions. */
43 /* ## For each i-j pair, the element [I][J] is a list of strings */
44 /* ## defining properties/flags of this interaction. Examples */
45 /* ## include 'electrostatics'/'vdw' if that type of interaction */
46 /* ## should be evaluated, 'rsq'/'rinv'/'rinvsq' if those values */
47 /* ## are needed, and 'exactcutoff' or 'shift','switch' to */
48 /* ## decide if the force/potential should be modified. This way */
49 /* ## we only calculate values absolutely needed for each case. */
51 /* ## Calculate the size and offset for (merged/interleaved) table data */
54 * Gromacs nonbonded kernel: {KERNEL_NAME}
55 * Electrostatics interaction: {KERNEL_ELEC}
56 * VdW interaction: {KERNEL_VDW}
57 * Geometry: {GEOMETRY_I}-{GEOMETRY_J}
58 * Calculate force/pot: {KERNEL_VF}
62 (t_nblist * gmx_restrict nlist,
63 rvec * gmx_restrict xx,
64 rvec * gmx_restrict ff,
65 t_forcerec * gmx_restrict fr,
66 t_mdatoms * gmx_restrict mdatoms,
67 nb_kernel_data_t * gmx_restrict kernel_data,
68 t_nrnb * gmx_restrict nrnb)
70 /* ## Not all variables are used for all kernels, but any optimizing compiler fixes that, */
71 /* ## so there is no point in going to extremes to exclude variables that are not needed. */
72 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
73 * just 0 for non-waters.
74 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
75 * jnr indices corresponding to data put in the four positions in the SIMD register.
77 int i_shift_offset,i_coord_offset,outeriter,inneriter;
78 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
80 int j_coord_offsetA,j_coord_offsetB;
81 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
83 real *shiftvec,*fshift,*x,*f;
84 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
85 /* #for I in PARTICLES_I */
87 __m128d ix{I},iy{I},iz{I},fix{I},fiy{I},fiz{I},iq{I},isai{I};
89 /* #for J in PARTICLES_J */
90 int vdwjidx{J}A,vdwjidx{J}B;
91 __m128d jx{J},jy{J},jz{J},fjx{J},fjy{J},fjz{J},jq{J},isaj{J};
93 /* #for I,J in PAIRS_IJ */
94 __m128d dx{I}{J},dy{I}{J},dz{I}{J},rsq{I}{J},rinv{I}{J},rinvsq{I}{J},r{I}{J},qq{I}{J},c6_{I}{J},c12_{I}{J};
96 /* #if KERNEL_ELEC != 'None' */
97 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
100 /* #if 'GeneralizedBorn' in KERNEL_ELEC */
102 __m128d vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp;
103 __m128d minushalf = _mm_set1_pd(-0.5);
104 real *invsqrta,*dvda,*gbtab;
106 /* #if KERNEL_VDW != 'None' */
108 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
111 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
112 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
114 /* #if 'Table' in KERNEL_ELEC or 'GeneralizedBorn' in KERNEL_ELEC or 'Table' in KERNEL_VDW */
116 __m128i ifour = _mm_set1_epi32(4);
117 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
120 /* #if 'Ewald' in KERNEL_ELEC */
122 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
125 /* #if 'PotentialSwitch' in [KERNEL_MOD_ELEC,KERNEL_MOD_VDW] */
126 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
127 real rswitch_scalar,d_scalar;
129 __m128d dummy_mask,cutoff_mask;
130 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
131 __m128d one = _mm_set1_pd(1.0);
132 __m128d two = _mm_set1_pd(2.0);
138 jindex = nlist->jindex;
140 shiftidx = nlist->shift;
142 shiftvec = fr->shift_vec[0];
143 fshift = fr->fshift[0];
144 /* #if KERNEL_ELEC != 'None' */
145 facel = _mm_set1_pd(fr->epsfac);
146 charge = mdatoms->chargeA;
147 /* #if 'ReactionField' in KERNEL_ELEC */
148 krf = _mm_set1_pd(fr->ic->k_rf);
149 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
150 crf = _mm_set1_pd(fr->ic->c_rf);
153 /* #if KERNEL_VDW != 'None' */
154 nvdwtype = fr->ntype;
156 vdwtype = mdatoms->typeA;
159 /* #if 'Table' in KERNEL_ELEC and 'Table' in KERNEL_VDW */
160 vftab = kernel_data->table_elec_vdw->data;
161 vftabscale = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
162 /* #elif 'Table' in KERNEL_ELEC */
163 vftab = kernel_data->table_elec->data;
164 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
165 /* #elif 'Table' in KERNEL_VDW */
166 vftab = kernel_data->table_vdw->data;
167 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
170 /* #if 'Ewald' in KERNEL_ELEC */
171 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
172 /* #if KERNEL_VF=='Force' and KERNEL_MOD_ELEC!='PotentialSwitch' */
173 ewtab = fr->ic->tabq_coul_F;
174 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
175 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
177 ewtab = fr->ic->tabq_coul_FDV0;
178 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
179 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
183 /* #if KERNEL_ELEC=='GeneralizedBorn' */
184 invsqrta = fr->invsqrta;
186 gbtabscale = _mm_set1_pd(fr->gbtab.scale);
187 gbtab = fr->gbtab.data;
188 gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
191 /* #if 'Water' in GEOMETRY_I */
192 /* Setup water-specific parameters */
193 inr = nlist->iinr[0];
194 /* #for I in PARTICLES_ELEC_I */
195 iq{I} = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+{I}]));
197 /* #for I in PARTICLES_VDW_I */
198 vdwioffset{I} = 2*nvdwtype*vdwtype[inr+{I}];
202 /* #if 'Water' in GEOMETRY_J */
203 /* #for J in PARTICLES_ELEC_J */
204 jq{J} = _mm_set1_pd(charge[inr+{J}]);
206 /* #for J in PARTICLES_VDW_J */
207 vdwjidx{J}A = 2*vdwtype[inr+{J}];
209 /* #for I,J in PAIRS_IJ */
210 /* #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
211 qq{I}{J} = _mm_mul_pd(iq{I},jq{J});
213 /* #if 'vdw' in INTERACTION_FLAGS[I][J] */
214 c6_{I}{J} = _mm_set1_pd(vdwparam[vdwioffset{I}+vdwjidx{J}A]);
215 c12_{I}{J} = _mm_set1_pd(vdwparam[vdwioffset{I}+vdwjidx{J}A+1]);
220 /* #if KERNEL_MOD_ELEC!='None' or KERNEL_MOD_VDW!='None' */
221 /* #if KERNEL_ELEC!='None' */
222 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
223 rcutoff_scalar = fr->rcoulomb;
225 rcutoff_scalar = fr->rvdw;
227 rcutoff = _mm_set1_pd(rcutoff_scalar);
228 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
231 /* #if KERNEL_MOD_VDW=='PotentialShift' */
232 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
233 rvdw = _mm_set1_pd(fr->rvdw);
236 /* #if 'PotentialSwitch' in [KERNEL_MOD_ELEC,KERNEL_MOD_VDW] */
237 /* #if KERNEL_MOD_ELEC=='PotentialSwitch' */
238 rswitch_scalar = fr->rcoulomb_switch;
239 rswitch = _mm_set1_pd(rswitch_scalar);
241 rswitch_scalar = fr->rvdw_switch;
242 rswitch = _mm_set1_pd(rswitch_scalar);
244 /* Setup switch parameters */
245 d_scalar = rcutoff_scalar-rswitch_scalar;
246 d = _mm_set1_pd(d_scalar);
247 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
248 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
249 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
250 /* #if 'Force' in KERNEL_VF */
251 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
252 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
253 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
257 /* Avoid stupid compiler warnings */
262 /* ## Keep track of the floating point operations we issue for reporting! */
263 /* #define OUTERFLOPS 0 */
267 /* Start outer loop over neighborlists */
268 for(iidx=0; iidx<nri; iidx++)
270 /* Load shift vector for this list */
271 i_shift_offset = DIM*shiftidx[iidx];
273 /* Load limits for loop over neighbors */
274 j_index_start = jindex[iidx];
275 j_index_end = jindex[iidx+1];
277 /* Get outer coordinate index */
279 i_coord_offset = DIM*inr;
281 /* Load i particle coords and add shift vector */
282 /* #if GEOMETRY_I == 'Particle' */
283 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
284 /* #elif GEOMETRY_I == 'Water3' */
285 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
286 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
287 /* #elif GEOMETRY_I == 'Water4' */
288 /* #if 0 in PARTICLES_I */
289 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
290 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
292 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
293 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
297 /* #if 'Force' in KERNEL_VF */
298 /* #for I in PARTICLES_I */
299 fix{I} = _mm_setzero_pd();
300 fiy{I} = _mm_setzero_pd();
301 fiz{I} = _mm_setzero_pd();
305 /* ## For water we already preloaded parameters at the start of the kernel */
306 /* #if not 'Water' in GEOMETRY_I */
307 /* Load parameters for i particles */
308 /* #for I in PARTICLES_ELEC_I */
309 iq{I} = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+{I}));
310 /* #define OUTERFLOPS OUTERFLOPS+1 */
311 /* #if KERNEL_ELEC=='GeneralizedBorn' */
312 isai{I} = _mm_load1_pd(invsqrta+inr+{I});
315 /* #for I in PARTICLES_VDW_I */
316 vdwioffset{I} = 2*nvdwtype*vdwtype[inr+{I}];
320 /* #if 'Potential' in KERNEL_VF */
321 /* Reset potential sums */
322 /* #if KERNEL_ELEC != 'None' */
323 velecsum = _mm_setzero_pd();
325 /* #if 'GeneralizedBorn' in KERNEL_ELEC */
326 vgbsum = _mm_setzero_pd();
328 /* #if KERNEL_VDW != 'None' */
329 vvdwsum = _mm_setzero_pd();
332 /* #if 'GeneralizedBorn' in KERNEL_ELEC and 'Force' in KERNEL_VF */
333 dvdasum = _mm_setzero_pd();
336 /* #for ROUND in ['Loop','Epilogue'] */
338 /* #if ROUND =='Loop' */
339 /* Start inner kernel loop */
340 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
342 /* ## First round is normal loop (next statement resets indentation) */
349 /* ## Second round is epilogue */
351 /* #define INNERFLOPS 0 */
353 /* #if ROUND =='Loop' */
354 /* Get j neighbor index, and coordinate index */
357 j_coord_offsetA = DIM*jnrA;
358 j_coord_offsetB = DIM*jnrB;
360 /* load j atom coordinates */
361 /* #if GEOMETRY_J == 'Particle' */
362 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
364 /* #elif GEOMETRY_J == 'Water3' */
365 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
366 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
367 /* #elif GEOMETRY_J == 'Water4' */
368 /* #if 0 in PARTICLES_J */
369 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
370 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
371 &jy2,&jz2,&jx3,&jy3,&jz3);
373 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
374 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
379 j_coord_offsetA = DIM*jnrA;
381 /* load j atom coordinates */
382 /* #if GEOMETRY_J == 'Particle' */
383 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
385 /* #elif GEOMETRY_J == 'Water3' */
386 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
387 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
388 /* #elif GEOMETRY_J == 'Water4' */
389 /* #if 0 in PARTICLES_J */
390 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
391 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
392 &jy2,&jz2,&jx3,&jy3,&jz3);
394 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
395 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
400 /* Calculate displacement vector */
401 /* #for I,J in PAIRS_IJ */
402 dx{I}{J} = _mm_sub_pd(ix{I},jx{J});
403 dy{I}{J} = _mm_sub_pd(iy{I},jy{J});
404 dz{I}{J} = _mm_sub_pd(iz{I},jz{J});
405 /* #define INNERFLOPS INNERFLOPS+3 */
408 /* Calculate squared distance and things based on it */
409 /* #for I,J in PAIRS_IJ */
410 rsq{I}{J} = gmx_mm_calc_rsq_pd(dx{I}{J},dy{I}{J},dz{I}{J});
411 /* #define INNERFLOPS INNERFLOPS+5 */
414 /* #for I,J in PAIRS_IJ */
415 /* #if 'rinv' in INTERACTION_FLAGS[I][J] */
416 rinv{I}{J} = gmx_mm_invsqrt_pd(rsq{I}{J});
417 /* #define INNERFLOPS INNERFLOPS+5 */
421 /* #for I,J in PAIRS_IJ */
422 /* #if 'rinvsq' in INTERACTION_FLAGS[I][J] */
423 /* # if 'rinv' not in INTERACTION_FLAGS[I][J] */
424 rinvsq{I}{J} = gmx_mm_inv_pd(rsq{I}{J});
425 /* #define INNERFLOPS INNERFLOPS+4 */
427 rinvsq{I}{J} = _mm_mul_pd(rinv{I}{J},rinv{I}{J});
428 /* #define INNERFLOPS INNERFLOPS+1 */
433 /* #if not 'Water' in GEOMETRY_J */
434 /* Load parameters for j particles */
435 /* #for J in PARTICLES_ELEC_J */
436 /* #if ROUND =='Loop' */
437 jq{J} = gmx_mm_load_2real_swizzle_pd(charge+jnrA+{J},charge+jnrB+{J});
439 jq{J} = _mm_load_sd(charge+jnrA+{J});
441 /* #if KERNEL_ELEC=='GeneralizedBorn' */
442 /* #if ROUND =='Loop' */
443 isaj{J} = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+{J},invsqrta+jnrB+{J});
445 isaj{J} = _mm_load_sd(invsqrta+jnrA+{J});
449 /* #for J in PARTICLES_VDW_J */
450 vdwjidx{J}A = 2*vdwtype[jnrA+{J}];
451 /* #if ROUND =='Loop' */
452 vdwjidx{J}B = 2*vdwtype[jnrB+{J}];
457 /* #if 'Force' in KERNEL_VF and not 'Particle' in GEOMETRY_I */
458 /* #for J in PARTICLES_J */
459 fjx{J} = _mm_setzero_pd();
460 fjy{J} = _mm_setzero_pd();
461 fjz{J} = _mm_setzero_pd();
465 /* #for I,J in PAIRS_IJ */
467 /**************************
468 * CALCULATE INTERACTIONS *
469 **************************/
471 /* #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
472 /* ## We always calculate rinv/rinvsq above to enable pipelineing in compilers (performance tested on x86) */
473 if (gmx_mm_any_lt(rsq{I}{J},rcutoff2))
475 /* #if 0 ## this and the next two lines is a hack to maintain auto-indentation in template file */
478 /* #define INNERFLOPS INNERFLOPS+1 */
481 /* #if 'r' in INTERACTION_FLAGS[I][J] */
482 r{I}{J} = _mm_mul_pd(rsq{I}{J},rinv{I}{J});
483 /* #define INNERFLOPS INNERFLOPS+1 */
486 /* ## For water geometries we already loaded parameters at the start of the kernel */
487 /* #if not 'Water' in GEOMETRY_J */
488 /* Compute parameters for interactions between i and j atoms */
489 /* #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
490 qq{I}{J} = _mm_mul_pd(iq{I},jq{J});
491 /* #define INNERFLOPS INNERFLOPS+1 */
493 /* #if 'vdw' in INTERACTION_FLAGS[I][J] */
494 /* #if ROUND == 'Loop' */
495 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset{I}+vdwjidx{J}A,
496 vdwparam+vdwioffset{I}+vdwjidx{J}B,&c6_{I}{J},&c12_{I}{J});
498 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset{I}+vdwjidx{J}A,&c6_{I}{J},&c12_{I}{J});
503 /* #if 'table' in INTERACTION_FLAGS[I][J] */
504 /* Calculate table index by multiplying r with table scale and truncate to integer */
505 rt = _mm_mul_pd(r{I}{J},vftabscale);
506 vfitab = _mm_cvttpd_epi32(rt);
507 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
508 /* #define INNERFLOPS INNERFLOPS+4 */
509 /* #if 'Table' in KERNEL_ELEC and 'Table' in KERNEL_VDW */
510 /* ## 3 tables, 4 data per point: multiply index by 12 */
511 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
512 /* #elif 'Table' in KERNEL_ELEC */
513 /* ## 1 table, 4 data per point: multiply index by 4 */
514 vfitab = _mm_slli_epi32(vfitab,2);
515 /* #elif 'Table' in KERNEL_VDW */
516 /* ## 2 tables, 4 data per point: multiply index by 8 */
517 vfitab = _mm_slli_epi32(vfitab,3);
521 /* ## ELECTROSTATIC INTERACTIONS */
522 /* #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
524 /* #if KERNEL_ELEC=='Coulomb' */
526 /* COULOMB ELECTROSTATICS */
527 velec = _mm_mul_pd(qq{I}{J},rinv{I}{J});
528 /* #define INNERFLOPS INNERFLOPS+1 */
529 /* #if 'Force' in KERNEL_VF */
530 felec = _mm_mul_pd(velec,rinvsq{I}{J});
531 /* #define INNERFLOPS INNERFLOPS+2 */
534 /* #elif KERNEL_ELEC=='ReactionField' */
536 /* REACTION-FIELD ELECTROSTATICS */
537 /* #if 'Potential' in KERNEL_VF */
538 velec = _mm_mul_pd(qq{I}{J},_mm_sub_pd(_mm_add_pd(rinv{I}{J},_mm_mul_pd(krf,rsq{I}{J})),crf));
539 /* #define INNERFLOPS INNERFLOPS+4 */
541 /* #if 'Force' in KERNEL_VF */
542 felec = _mm_mul_pd(qq{I}{J},_mm_sub_pd(_mm_mul_pd(rinv{I}{J},rinvsq{I}{J}),krf2));
543 /* #define INNERFLOPS INNERFLOPS+3 */
546 /* #elif KERNEL_ELEC=='GeneralizedBorn' */
548 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
549 isaprod = _mm_mul_pd(isai{I},isaj{J});
550 gbqqfactor = _mm_xor_pd(signbit,_mm_mul_pd(qq{I}{J},_mm_mul_pd(isaprod,gbinvepsdiff)));
551 gbscale = _mm_mul_pd(isaprod,gbtabscale);
552 /* #define INNERFLOPS INNERFLOPS+5 */
554 /* Calculate generalized born table index - this is a separate table from the normal one,
555 * but we use the same procedure by multiplying r with scale and truncating to integer.
557 rt = _mm_mul_pd(r{I}{J},gbscale);
558 gbitab = _mm_cvttpd_epi32(rt);
559 gbeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
560 gbitab = _mm_slli_epi32(gbitab,2);
562 Y = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
563 /* #if ROUND == 'Loop' */
564 F = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) );
566 F = _mm_setzero_pd();
568 GMX_MM_TRANSPOSE2_PD(Y,F);
569 G = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
570 /* #if ROUND == 'Loop' */
571 H = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) +2);
573 H = _mm_setzero_pd();
575 GMX_MM_TRANSPOSE2_PD(G,H);
576 Heps = _mm_mul_pd(gbeps,H);
577 Fp = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
578 VV = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
579 vgb = _mm_mul_pd(gbqqfactor,VV);
580 /* #define INNERFLOPS INNERFLOPS+10 */
582 /* #if 'Force' in KERNEL_VF */
583 FF = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
584 fgb = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
585 dvdatmp = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r{I}{J})));
586 /* #if ROUND == 'Epilogue' */
587 dvdatmp = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
589 dvdasum = _mm_add_pd(dvdasum,dvdatmp);
590 /* #if ROUND == 'Loop' */
591 gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj{J},isaj{J})));
593 gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj{J},isaj{J})));
595 /* #define INNERFLOPS INNERFLOPS+13 */
597 velec = _mm_mul_pd(qq{I}{J},rinv{I}{J});
598 /* #define INNERFLOPS INNERFLOPS+1 */
599 /* #if 'Force' in KERNEL_VF */
600 felec = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv{I}{J}),fgb),rinv{I}{J});
601 /* #define INNERFLOPS INNERFLOPS+3 */
604 /* #elif KERNEL_ELEC=='Ewald' */
605 /* EWALD ELECTROSTATICS */
607 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
608 ewrt = _mm_mul_pd(r{I}{J},ewtabscale);
609 ewitab = _mm_cvttpd_epi32(ewrt);
610 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
611 /* #define INNERFLOPS INNERFLOPS+4 */
612 /* #if 'Potential' in KERNEL_VF or KERNEL_MOD_ELEC=='PotentialSwitch' */
613 ewitab = _mm_slli_epi32(ewitab,2);
614 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
615 /* #if ROUND == 'Loop' */
616 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
618 ewtabD = _mm_setzero_pd();
620 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
621 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
622 /* #if ROUND == 'Loop' */
623 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
625 ewtabFn = _mm_setzero_pd();
627 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
628 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
629 /* #define INNERFLOPS INNERFLOPS+2 */
630 /* #if KERNEL_MOD_ELEC=='PotentialShift' */
631 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
632 velec = _mm_mul_pd(qq{I}{J},_mm_sub_pd(_mm_sub_pd(rinv{I}{J},sh_ewald),velec));
633 /* #define INNERFLOPS INNERFLOPS+7 */
635 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
636 velec = _mm_mul_pd(qq{I}{J},_mm_sub_pd(rinv{I}{J},velec));
637 /* #define INNERFLOPS INNERFLOPS+6 */
639 /* #if 'Force' in KERNEL_VF */
640 felec = _mm_mul_pd(_mm_mul_pd(qq{I}{J},rinv{I}{J}),_mm_sub_pd(rinvsq{I}{J},felec));
641 /* #define INNERFLOPS INNERFLOPS+3 */
643 /* #elif KERNEL_VF=='Force' */
644 /* #if ROUND == 'Loop' */
645 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
648 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
650 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
651 felec = _mm_mul_pd(_mm_mul_pd(qq{I}{J},rinv{I}{J}),_mm_sub_pd(rinvsq{I}{J},felec));
652 /* #define INNERFLOPS INNERFLOPS+7 */
655 /* #elif KERNEL_ELEC=='CubicSplineTable' */
657 /* CUBIC SPLINE TABLE ELECTROSTATICS */
658 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
659 /* #if ROUND == 'Loop' */
660 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
662 F = _mm_setzero_pd();
664 GMX_MM_TRANSPOSE2_PD(Y,F);
665 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
666 /* #if ROUND == 'Loop' */
667 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
669 H = _mm_setzero_pd();
671 GMX_MM_TRANSPOSE2_PD(G,H);
672 Heps = _mm_mul_pd(vfeps,H);
673 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
674 /* #define INNERFLOPS INNERFLOPS+4 */
675 /* #if 'Potential' in KERNEL_VF */
676 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
677 velec = _mm_mul_pd(qq{I}{J},VV);
678 /* #define INNERFLOPS INNERFLOPS+3 */
680 /* #if 'Force' in KERNEL_VF */
681 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
682 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq{I}{J},FF),_mm_mul_pd(vftabscale,rinv{I}{J})));
683 /* #define INNERFLOPS INNERFLOPS+7 */
686 /* ## End of check for electrostatics interaction forms */
688 /* ## END OF ELECTROSTATIC INTERACTION CHECK FOR PAIR I-J */
690 /* #if 'vdw' in INTERACTION_FLAGS[I][J] */
692 /* #if KERNEL_VDW=='LennardJones' */
694 /* LENNARD-JONES DISPERSION/REPULSION */
696 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq{I}{J},rinvsq{I}{J}),rinvsq{I}{J});
697 /* #define INNERFLOPS INNERFLOPS+2 */
698 /* #if 'Potential' in KERNEL_VF or KERNEL_MOD_VDW=='PotentialSwitch' */
699 vvdw6 = _mm_mul_pd(c6_{I}{J},rinvsix);
700 vvdw12 = _mm_mul_pd(c12_{I}{J},_mm_mul_pd(rinvsix,rinvsix));
701 /* #define INNERFLOPS INNERFLOPS+3 */
702 /* #if KERNEL_MOD_VDW=='PotentialShift' */
703 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_{I}{J},_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
704 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_{I}{J},sh_vdw_invrcut6)),one_sixth));
705 /* #define INNERFLOPS INNERFLOPS+8 */
707 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
708 /* #define INNERFLOPS INNERFLOPS+3 */
710 /* ## Check for force inside potential check, i.e. this means we already did the potential part */
711 /* #if 'Force' in KERNEL_VF */
712 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq{I}{J});
713 /* #define INNERFLOPS INNERFLOPS+2 */
715 /* #elif KERNEL_VF=='Force' */
716 /* ## Force-only LennardJones makes it possible to save 1 flop (they do add up...) */
717 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_{I}{J},rinvsix),c6_{I}{J}),_mm_mul_pd(rinvsix,rinvsq{I}{J}));
718 /* #define INNERFLOPS INNERFLOPS+4 */
721 /* #elif KERNEL_VDW=='CubicSplineTable' */
723 /* CUBIC SPLINE TABLE DISPERSION */
724 /* #if 'Table' in KERNEL_ELEC */
725 vfitab = _mm_add_epi32(vfitab,ifour);
727 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
728 /* #if ROUND == 'Loop' */
729 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
731 F = _mm_setzero_pd();
733 GMX_MM_TRANSPOSE2_PD(Y,F);
734 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
735 /* #if ROUND == 'Loop' */
736 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
738 H = _mm_setzero_pd();
740 GMX_MM_TRANSPOSE2_PD(G,H);
741 Heps = _mm_mul_pd(vfeps,H);
742 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
743 /* #define INNERFLOPS INNERFLOPS+4 */
744 /* #if 'Potential' in KERNEL_VF */
745 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
746 vvdw6 = _mm_mul_pd(c6_{I}{J},VV);
747 /* #define INNERFLOPS INNERFLOPS+3 */
749 /* #if 'Force' in KERNEL_VF */
750 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
751 fvdw6 = _mm_mul_pd(c6_{I}{J},FF);
752 /* #define INNERFLOPS INNERFLOPS+4 */
755 /* CUBIC SPLINE TABLE REPULSION */
756 vfitab = _mm_add_epi32(vfitab,ifour);
757 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
758 /* #if ROUND == 'Loop' */
759 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
761 F = _mm_setzero_pd();
763 GMX_MM_TRANSPOSE2_PD(Y,F);
764 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
765 /* #if ROUND == 'Loop' */
766 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
768 H = _mm_setzero_pd();
770 GMX_MM_TRANSPOSE2_PD(G,H);
771 Heps = _mm_mul_pd(vfeps,H);
772 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
773 /* #define INNERFLOPS INNERFLOPS+4 */
774 /* #if 'Potential' in KERNEL_VF */
775 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
776 vvdw12 = _mm_mul_pd(c12_{I}{J},VV);
777 /* #define INNERFLOPS INNERFLOPS+3 */
779 /* #if 'Force' in KERNEL_VF */
780 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
781 fvdw12 = _mm_mul_pd(c12_{I}{J},FF);
782 /* #define INNERFLOPS INNERFLOPS+5 */
784 /* #if 'Potential' in KERNEL_VF */
785 vvdw = _mm_add_pd(vvdw12,vvdw6);
786 /* #define INNERFLOPS INNERFLOPS+1 */
788 /* #if 'Force' in KERNEL_VF */
789 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv{I}{J})));
790 /* #define INNERFLOPS INNERFLOPS+4 */
793 /* ## End of check for vdw interaction forms */
795 /* ## END OF VDW INTERACTION CHECK FOR PAIR I-J */
797 /* #if 'switch' in INTERACTION_FLAGS[I][J] */
798 d = _mm_sub_pd(r{I}{J},rswitch);
799 d = _mm_max_pd(d,_mm_setzero_pd());
800 d2 = _mm_mul_pd(d,d);
801 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
802 /* #define INNERFLOPS INNERFLOPS+10 */
804 /* #if 'Force' in KERNEL_VF */
805 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
806 /* #define INNERFLOPS INNERFLOPS+5 */
809 /* Evaluate switch function */
810 /* #if 'Force' in KERNEL_VF */
811 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
812 /* #if 'electrostatics' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_ELEC=='PotentialSwitch' */
813 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv{I}{J},_mm_mul_pd(velec,dsw)) );
814 /* #define INNERFLOPS INNERFLOPS+4 */
816 /* #if 'vdw' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_VDW=='PotentialSwitch' */
817 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv{I}{J},_mm_mul_pd(vvdw,dsw)) );
818 /* #define INNERFLOPS INNERFLOPS+4 */
821 /* #if 'Potential' in KERNEL_VF */
822 /* #if 'electrostatics' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_ELEC=='PotentialSwitch' */
823 velec = _mm_mul_pd(velec,sw);
824 /* #define INNERFLOPS INNERFLOPS+1 */
826 /* #if 'vdw' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_VDW=='PotentialSwitch' */
827 vvdw = _mm_mul_pd(vvdw,sw);
828 /* #define INNERFLOPS INNERFLOPS+1 */
832 /* #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
833 cutoff_mask = _mm_cmplt_pd(rsq{I}{J},rcutoff2);
834 /* #define INNERFLOPS INNERFLOPS+1 */
837 /* #if 'Potential' in KERNEL_VF */
838 /* Update potential sum for this i atom from the interaction with this j atom. */
839 /* #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
840 /* #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
841 velec = _mm_and_pd(velec,cutoff_mask);
842 /* #define INNERFLOPS INNERFLOPS+1 */
844 /* #if ROUND == 'Epilogue' */
845 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
847 velecsum = _mm_add_pd(velecsum,velec);
848 /* #define INNERFLOPS INNERFLOPS+1 */
849 /* #if KERNEL_ELEC=='GeneralizedBorn' */
850 /* #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
851 vgb = _mm_and_pd(vgb,cutoff_mask);
852 /* #define INNERFLOPS INNERFLOPS+1 */
854 /* #if ROUND == 'Epilogue' */
855 vgb = _mm_unpacklo_pd(vgb,_mm_setzero_pd());
857 vgbsum = _mm_add_pd(vgbsum,vgb);
858 /* #define INNERFLOPS INNERFLOPS+1 */
861 /* #if 'vdw' in INTERACTION_FLAGS[I][J] */
862 /* #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
863 vvdw = _mm_and_pd(vvdw,cutoff_mask);
864 /* #define INNERFLOPS INNERFLOPS+1 */
866 /* #if ROUND == 'Epilogue' */
867 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
869 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
870 /* #define INNERFLOPS INNERFLOPS+1 */
874 /* #if 'Force' in KERNEL_VF */
876 /* #if 'electrostatics' in INTERACTION_FLAGS[I][J] and 'vdw' in INTERACTION_FLAGS[I][J] */
877 fscal = _mm_add_pd(felec,fvdw);
878 /* #define INNERFLOPS INNERFLOPS+1 */
879 /* #elif 'electrostatics' in INTERACTION_FLAGS[I][J] */
881 /* #elif 'vdw' in INTERACTION_FLAGS[I][J] */
885 /* #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
886 fscal = _mm_and_pd(fscal,cutoff_mask);
887 /* #define INNERFLOPS INNERFLOPS+1 */
890 /* #if ROUND == 'Epilogue' */
891 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
894 /* Calculate temporary vectorial force */
895 tx = _mm_mul_pd(fscal,dx{I}{J});
896 ty = _mm_mul_pd(fscal,dy{I}{J});
897 tz = _mm_mul_pd(fscal,dz{I}{J});
899 /* Update vectorial force */
900 fix{I} = _mm_add_pd(fix{I},tx);
901 fiy{I} = _mm_add_pd(fiy{I},ty);
902 fiz{I} = _mm_add_pd(fiz{I},tz);
903 /* #define INNERFLOPS INNERFLOPS+6 */
905 /* #if GEOMETRY_I == 'Particle' */
906 /* #if ROUND == 'Loop' */
907 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
909 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
911 /* #define INNERFLOPS INNERFLOPS+3 */
913 fjx{J} = _mm_add_pd(fjx{J},tx);
914 fjy{J} = _mm_add_pd(fjy{J},ty);
915 fjz{J} = _mm_add_pd(fjz{J},tz);
916 /* #define INNERFLOPS INNERFLOPS+3 */
921 /* #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
922 /* #if 0 ## This and next two lines is a hack to maintain indentation in template file */
927 /* ## End of check for the interaction being outside the cutoff */
930 /* ## End of loop over i-j interaction pairs */
932 /* #if 'Water' in GEOMETRY_I and GEOMETRY_J == 'Particle' */
933 /* #if ROUND == 'Loop' */
934 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
936 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
938 /* #define INNERFLOPS INNERFLOPS+3 */
939 /* #elif GEOMETRY_J == 'Water3' */
940 /* #if ROUND == 'Loop' */
941 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
943 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
945 /* #define INNERFLOPS INNERFLOPS+9 */
946 /* #elif GEOMETRY_J == 'Water4' */
947 /* #if 0 in PARTICLES_J */
948 /* #if ROUND == 'Loop' */
949 gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
951 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
953 /* #define INNERFLOPS INNERFLOPS+12 */
955 /* #if ROUND == 'Loop' */
956 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
958 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
960 /* #define INNERFLOPS INNERFLOPS+9 */
964 /* Inner loop uses {INNERFLOPS} flops */
969 /* End of innermost loop */
971 /* #if 'Force' in KERNEL_VF */
972 /* #if GEOMETRY_I == 'Particle' */
973 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
974 f+i_coord_offset,fshift+i_shift_offset);
975 /* #define OUTERFLOPS OUTERFLOPS+6 */
976 /* #elif GEOMETRY_I == 'Water3' */
977 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
978 f+i_coord_offset,fshift+i_shift_offset);
979 /* #define OUTERFLOPS OUTERFLOPS+18 */
980 /* #elif GEOMETRY_I == 'Water4' */
981 /* #if 0 in PARTICLES_I */
982 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
983 f+i_coord_offset,fshift+i_shift_offset);
984 /* #define OUTERFLOPS OUTERFLOPS+24 */
986 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
987 f+i_coord_offset+DIM,fshift+i_shift_offset);
988 /* #define OUTERFLOPS OUTERFLOPS+18 */
993 /* #if 'Potential' in KERNEL_VF */
995 /* Update potential energies */
996 /* #if KERNEL_ELEC != 'None' */
997 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
998 /* #define OUTERFLOPS OUTERFLOPS+1 */
1000 /* #if 'GeneralizedBorn' in KERNEL_ELEC */
1001 gmx_mm_update_1pot_pd(vgbsum,kernel_data->energygrp_polarization+ggid);
1002 /* #define OUTERFLOPS OUTERFLOPS+1 */
1004 /* #if KERNEL_VDW != 'None' */
1005 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1006 /* #define OUTERFLOPS OUTERFLOPS+1 */
1009 /* #if 'GeneralizedBorn' in KERNEL_ELEC and 'Force' in KERNEL_VF */
1010 dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai{I},isai{I}));
1011 gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
1014 /* Increment number of inner iterations */
1015 inneriter += j_index_end - j_index_start;
1017 /* Outer loop uses {OUTERFLOPS} flops */
1020 /* Increment number of outer iterations */
1023 /* Update outer/inner flops */
1024 /* ## NB: This is not important, it just affects the flopcount. However, since our preprocessor is */
1025 /* ## primitive and replaces aggressively even in strings inside these directives, we need to */
1026 /* ## assemble the main part of the name (containing KERNEL/ELEC/VDW) directly in the source. */
1027 /* #if GEOMETRY_I == 'Water3' */
1028 /* #define ISUFFIX '_W3' */
1029 /* #elif GEOMETRY_I == 'Water4' */
1030 /* #define ISUFFIX '_W4' */
1032 /* #define ISUFFIX '' */
1034 /* #if GEOMETRY_J == 'Water3' */
1035 /* #define JSUFFIX 'W3' */
1036 /* #elif GEOMETRY_J == 'Water4' */
1037 /* #define JSUFFIX 'W4' */
1039 /* #define JSUFFIX '' */
1041 /* #if 'PotentialAndForce' in KERNEL_VF */
1042 /* #define VFSUFFIX '_VF' */
1043 /* #elif 'Potential' in KERNEL_VF */
1044 /* #define VFSUFFIX '_V' */
1046 /* #define VFSUFFIX '_F' */
1049 /* #if KERNEL_ELEC != 'None' and KERNEL_VDW != 'None' */
1050 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW{ISUFFIX}{JSUFFIX}{VFSUFFIX},outeriter*{OUTERFLOPS} + inneriter*{INNERFLOPS});
1051 /* #elif KERNEL_ELEC != 'None' */
1052 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC{ISUFFIX}{JSUFFIX}{VFSUFFIX},outeriter*{OUTERFLOPS} + inneriter*{INNERFLOPS});
1054 inc_nrnb(nrnb,eNR_NBKERNEL_VDW{ISUFFIX}{JSUFFIX}{VFSUFFIX},outeriter*{OUTERFLOPS} + inneriter*{INNERFLOPS});