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36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
48 #include "kernelutil_x86_avx_128_fma_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwNone_GeomP1P1_VF_avx_128_fma_single
52 * Electrostatics interaction: GeneralizedBorn
53 * VdW interaction: None
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecGB_VdwNone_GeomP1P1_VF_avx_128_fma_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
86 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
87 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
88 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
91 __m128 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,twogbeps,dvdatmp;
92 __m128 minushalf = _mm_set1_ps(-0.5);
93 real *invsqrta,*dvda,*gbtab;
95 __m128i ifour = _mm_set1_epi32(4);
96 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
98 __m128 dummy_mask,cutoff_mask;
99 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
100 __m128 one = _mm_set1_ps(1.0);
101 __m128 two = _mm_set1_ps(2.0);
107 jindex = nlist->jindex;
109 shiftidx = nlist->shift;
111 shiftvec = fr->shift_vec[0];
112 fshift = fr->fshift[0];
113 facel = _mm_set1_ps(fr->epsfac);
114 charge = mdatoms->chargeA;
116 invsqrta = fr->invsqrta;
118 gbtabscale = _mm_set1_ps(fr->gbtab.scale);
119 gbtab = fr->gbtab.data;
120 gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
122 /* Avoid stupid compiler warnings */
123 jnrA = jnrB = jnrC = jnrD = 0;
132 for(iidx=0;iidx<4*DIM;iidx++)
137 /* Start outer loop over neighborlists */
138 for(iidx=0; iidx<nri; iidx++)
140 /* Load shift vector for this list */
141 i_shift_offset = DIM*shiftidx[iidx];
143 /* Load limits for loop over neighbors */
144 j_index_start = jindex[iidx];
145 j_index_end = jindex[iidx+1];
147 /* Get outer coordinate index */
149 i_coord_offset = DIM*inr;
151 /* Load i particle coords and add shift vector */
152 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
154 fix0 = _mm_setzero_ps();
155 fiy0 = _mm_setzero_ps();
156 fiz0 = _mm_setzero_ps();
158 /* Load parameters for i particles */
159 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
160 isai0 = _mm_load1_ps(invsqrta+inr+0);
162 /* Reset potential sums */
163 velecsum = _mm_setzero_ps();
164 vgbsum = _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);
202 /**************************
203 * CALCULATE INTERACTIONS *
204 **************************/
206 r00 = _mm_mul_ps(rsq00,rinv00);
208 /* Compute parameters for interactions between i and j atoms */
209 qq00 = _mm_mul_ps(iq0,jq0);
211 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
212 isaprod = _mm_mul_ps(isai0,isaj0);
213 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
214 gbscale = _mm_mul_ps(isaprod,gbtabscale);
216 /* Calculate generalized born table index - this is a separate table from the normal one,
217 * but we use the same procedure by multiplying r with scale and truncating to integer.
219 rt = _mm_mul_ps(r00,gbscale);
220 gbitab = _mm_cvttps_epi32(rt);
222 gbeps = _mm_frcz_ps(rt);
224 gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
226 gbitab = _mm_slli_epi32(gbitab,2);
228 Y = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,0) );
229 F = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,1) );
230 G = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,2) );
231 H = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,3) );
232 _MM_TRANSPOSE4_PS(Y,F,G,H);
233 Fp = _mm_macc_ps(gbeps,_mm_macc_ps(gbeps,H,G),F);
234 VV = _mm_macc_ps(gbeps,Fp,Y);
235 vgb = _mm_mul_ps(gbqqfactor,VV);
237 twogbeps = _mm_add_ps(gbeps,gbeps);
238 FF = _mm_macc_ps(_mm_macc_ps(twogbeps,H,G),gbeps,Fp);
239 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
240 dvdatmp = _mm_mul_ps(minushalf,_mm_macc_ps(fgb,r00,vgb));
241 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
246 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
247 velec = _mm_mul_ps(qq00,rinv00);
248 felec = _mm_mul_ps(_mm_msub_ps(velec,rinv00,fgb),rinv00);
250 /* Update potential sum for this i atom from the interaction with this j atom. */
251 velecsum = _mm_add_ps(velecsum,velec);
252 vgbsum = _mm_add_ps(vgbsum,vgb);
256 /* Update vectorial force */
257 fix0 = _mm_macc_ps(dx00,fscal,fix0);
258 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
259 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
261 fjptrA = f+j_coord_offsetA;
262 fjptrB = f+j_coord_offsetB;
263 fjptrC = f+j_coord_offsetC;
264 fjptrD = f+j_coord_offsetD;
265 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
266 _mm_mul_ps(dx00,fscal),
267 _mm_mul_ps(dy00,fscal),
268 _mm_mul_ps(dz00,fscal));
270 /* Inner loop uses 61 flops */
276 /* Get j neighbor index, and coordinate index */
277 jnrlistA = jjnr[jidx];
278 jnrlistB = jjnr[jidx+1];
279 jnrlistC = jjnr[jidx+2];
280 jnrlistD = jjnr[jidx+3];
281 /* Sign of each element will be negative for non-real atoms.
282 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
283 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
285 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
286 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
287 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
288 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
289 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
290 j_coord_offsetA = DIM*jnrA;
291 j_coord_offsetB = DIM*jnrB;
292 j_coord_offsetC = DIM*jnrC;
293 j_coord_offsetD = DIM*jnrD;
295 /* load j atom coordinates */
296 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
297 x+j_coord_offsetC,x+j_coord_offsetD,
300 /* Calculate displacement vector */
301 dx00 = _mm_sub_ps(ix0,jx0);
302 dy00 = _mm_sub_ps(iy0,jy0);
303 dz00 = _mm_sub_ps(iz0,jz0);
305 /* Calculate squared distance and things based on it */
306 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
308 rinv00 = gmx_mm_invsqrt_ps(rsq00);
310 /* Load parameters for j particles */
311 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
312 charge+jnrC+0,charge+jnrD+0);
313 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
314 invsqrta+jnrC+0,invsqrta+jnrD+0);
316 /**************************
317 * CALCULATE INTERACTIONS *
318 **************************/
320 r00 = _mm_mul_ps(rsq00,rinv00);
321 r00 = _mm_andnot_ps(dummy_mask,r00);
323 /* Compute parameters for interactions between i and j atoms */
324 qq00 = _mm_mul_ps(iq0,jq0);
326 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
327 isaprod = _mm_mul_ps(isai0,isaj0);
328 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
329 gbscale = _mm_mul_ps(isaprod,gbtabscale);
331 /* Calculate generalized born table index - this is a separate table from the normal one,
332 * but we use the same procedure by multiplying r with scale and truncating to integer.
334 rt = _mm_mul_ps(r00,gbscale);
335 gbitab = _mm_cvttps_epi32(rt);
337 gbeps = _mm_frcz_ps(rt);
339 gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
341 gbitab = _mm_slli_epi32(gbitab,2);
343 Y = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,0) );
344 F = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,1) );
345 G = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,2) );
346 H = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,3) );
347 _MM_TRANSPOSE4_PS(Y,F,G,H);
348 Fp = _mm_macc_ps(gbeps,_mm_macc_ps(gbeps,H,G),F);
349 VV = _mm_macc_ps(gbeps,Fp,Y);
350 vgb = _mm_mul_ps(gbqqfactor,VV);
352 twogbeps = _mm_add_ps(gbeps,gbeps);
353 FF = _mm_macc_ps(_mm_macc_ps(twogbeps,H,G),gbeps,Fp);
354 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
355 dvdatmp = _mm_mul_ps(minushalf,_mm_macc_ps(fgb,r00,vgb));
356 dvdatmp = _mm_andnot_ps(dummy_mask,dvdatmp);
357 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
358 /* 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. */
359 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
360 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
361 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
362 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
363 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
364 velec = _mm_mul_ps(qq00,rinv00);
365 felec = _mm_mul_ps(_mm_msub_ps(velec,rinv00,fgb),rinv00);
367 /* Update potential sum for this i atom from the interaction with this j atom. */
368 velec = _mm_andnot_ps(dummy_mask,velec);
369 velecsum = _mm_add_ps(velecsum,velec);
370 vgb = _mm_andnot_ps(dummy_mask,vgb);
371 vgbsum = _mm_add_ps(vgbsum,vgb);
375 fscal = _mm_andnot_ps(dummy_mask,fscal);
377 /* Update vectorial force */
378 fix0 = _mm_macc_ps(dx00,fscal,fix0);
379 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
380 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
382 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
383 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
384 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
385 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
386 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
387 _mm_mul_ps(dx00,fscal),
388 _mm_mul_ps(dy00,fscal),
389 _mm_mul_ps(dz00,fscal));
391 /* Inner loop uses 62 flops */
394 /* End of innermost loop */
396 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
397 f+i_coord_offset,fshift+i_shift_offset);
400 /* Update potential energies */
401 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
402 gmx_mm_update_1pot_ps(vgbsum,kernel_data->energygrp_polarization+ggid);
403 dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
404 gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
406 /* Increment number of inner iterations */
407 inneriter += j_index_end - j_index_start;
409 /* Outer loop uses 9 flops */
412 /* Increment number of outer iterations */
415 /* Update outer/inner flops */
417 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*9 + inneriter*62);
420 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwNone_GeomP1P1_F_avx_128_fma_single
421 * Electrostatics interaction: GeneralizedBorn
422 * VdW interaction: None
423 * Geometry: Particle-Particle
424 * Calculate force/pot: Force
427 nb_kernel_ElecGB_VdwNone_GeomP1P1_F_avx_128_fma_single
428 (t_nblist * gmx_restrict nlist,
429 rvec * gmx_restrict xx,
430 rvec * gmx_restrict ff,
431 t_forcerec * gmx_restrict fr,
432 t_mdatoms * gmx_restrict mdatoms,
433 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
434 t_nrnb * gmx_restrict nrnb)
436 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
437 * just 0 for non-waters.
438 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
439 * jnr indices corresponding to data put in the four positions in the SIMD register.
441 int i_shift_offset,i_coord_offset,outeriter,inneriter;
442 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
443 int jnrA,jnrB,jnrC,jnrD;
444 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
445 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
446 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
448 real *shiftvec,*fshift,*x,*f;
449 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
451 __m128 fscal,rcutoff,rcutoff2,jidxall;
453 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
454 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
455 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
456 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
457 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
460 __m128 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,twogbeps,dvdatmp;
461 __m128 minushalf = _mm_set1_ps(-0.5);
462 real *invsqrta,*dvda,*gbtab;
464 __m128i ifour = _mm_set1_epi32(4);
465 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
467 __m128 dummy_mask,cutoff_mask;
468 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
469 __m128 one = _mm_set1_ps(1.0);
470 __m128 two = _mm_set1_ps(2.0);
476 jindex = nlist->jindex;
478 shiftidx = nlist->shift;
480 shiftvec = fr->shift_vec[0];
481 fshift = fr->fshift[0];
482 facel = _mm_set1_ps(fr->epsfac);
483 charge = mdatoms->chargeA;
485 invsqrta = fr->invsqrta;
487 gbtabscale = _mm_set1_ps(fr->gbtab.scale);
488 gbtab = fr->gbtab.data;
489 gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
491 /* Avoid stupid compiler warnings */
492 jnrA = jnrB = jnrC = jnrD = 0;
501 for(iidx=0;iidx<4*DIM;iidx++)
506 /* Start outer loop over neighborlists */
507 for(iidx=0; iidx<nri; iidx++)
509 /* Load shift vector for this list */
510 i_shift_offset = DIM*shiftidx[iidx];
512 /* Load limits for loop over neighbors */
513 j_index_start = jindex[iidx];
514 j_index_end = jindex[iidx+1];
516 /* Get outer coordinate index */
518 i_coord_offset = DIM*inr;
520 /* Load i particle coords and add shift vector */
521 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
523 fix0 = _mm_setzero_ps();
524 fiy0 = _mm_setzero_ps();
525 fiz0 = _mm_setzero_ps();
527 /* Load parameters for i particles */
528 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
529 isai0 = _mm_load1_ps(invsqrta+inr+0);
531 dvdasum = _mm_setzero_ps();
533 /* Start inner kernel loop */
534 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
537 /* Get j neighbor index, and coordinate index */
542 j_coord_offsetA = DIM*jnrA;
543 j_coord_offsetB = DIM*jnrB;
544 j_coord_offsetC = DIM*jnrC;
545 j_coord_offsetD = DIM*jnrD;
547 /* load j atom coordinates */
548 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
549 x+j_coord_offsetC,x+j_coord_offsetD,
552 /* Calculate displacement vector */
553 dx00 = _mm_sub_ps(ix0,jx0);
554 dy00 = _mm_sub_ps(iy0,jy0);
555 dz00 = _mm_sub_ps(iz0,jz0);
557 /* Calculate squared distance and things based on it */
558 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
560 rinv00 = gmx_mm_invsqrt_ps(rsq00);
562 /* Load parameters for j particles */
563 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
564 charge+jnrC+0,charge+jnrD+0);
565 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
566 invsqrta+jnrC+0,invsqrta+jnrD+0);
568 /**************************
569 * CALCULATE INTERACTIONS *
570 **************************/
572 r00 = _mm_mul_ps(rsq00,rinv00);
574 /* Compute parameters for interactions between i and j atoms */
575 qq00 = _mm_mul_ps(iq0,jq0);
577 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
578 isaprod = _mm_mul_ps(isai0,isaj0);
579 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
580 gbscale = _mm_mul_ps(isaprod,gbtabscale);
582 /* Calculate generalized born table index - this is a separate table from the normal one,
583 * but we use the same procedure by multiplying r with scale and truncating to integer.
585 rt = _mm_mul_ps(r00,gbscale);
586 gbitab = _mm_cvttps_epi32(rt);
588 gbeps = _mm_frcz_ps(rt);
590 gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
592 gbitab = _mm_slli_epi32(gbitab,2);
594 Y = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,0) );
595 F = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,1) );
596 G = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,2) );
597 H = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,3) );
598 _MM_TRANSPOSE4_PS(Y,F,G,H);
599 Fp = _mm_macc_ps(gbeps,_mm_macc_ps(gbeps,H,G),F);
600 VV = _mm_macc_ps(gbeps,Fp,Y);
601 vgb = _mm_mul_ps(gbqqfactor,VV);
603 twogbeps = _mm_add_ps(gbeps,gbeps);
604 FF = _mm_macc_ps(_mm_macc_ps(twogbeps,H,G),gbeps,Fp);
605 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
606 dvdatmp = _mm_mul_ps(minushalf,_mm_macc_ps(fgb,r00,vgb));
607 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
612 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
613 velec = _mm_mul_ps(qq00,rinv00);
614 felec = _mm_mul_ps(_mm_msub_ps(velec,rinv00,fgb),rinv00);
618 /* Update vectorial force */
619 fix0 = _mm_macc_ps(dx00,fscal,fix0);
620 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
621 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
623 fjptrA = f+j_coord_offsetA;
624 fjptrB = f+j_coord_offsetB;
625 fjptrC = f+j_coord_offsetC;
626 fjptrD = f+j_coord_offsetD;
627 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
628 _mm_mul_ps(dx00,fscal),
629 _mm_mul_ps(dy00,fscal),
630 _mm_mul_ps(dz00,fscal));
632 /* Inner loop uses 59 flops */
638 /* Get j neighbor index, and coordinate index */
639 jnrlistA = jjnr[jidx];
640 jnrlistB = jjnr[jidx+1];
641 jnrlistC = jjnr[jidx+2];
642 jnrlistD = jjnr[jidx+3];
643 /* Sign of each element will be negative for non-real atoms.
644 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
645 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
647 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
648 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
649 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
650 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
651 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
652 j_coord_offsetA = DIM*jnrA;
653 j_coord_offsetB = DIM*jnrB;
654 j_coord_offsetC = DIM*jnrC;
655 j_coord_offsetD = DIM*jnrD;
657 /* load j atom coordinates */
658 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
659 x+j_coord_offsetC,x+j_coord_offsetD,
662 /* Calculate displacement vector */
663 dx00 = _mm_sub_ps(ix0,jx0);
664 dy00 = _mm_sub_ps(iy0,jy0);
665 dz00 = _mm_sub_ps(iz0,jz0);
667 /* Calculate squared distance and things based on it */
668 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
670 rinv00 = gmx_mm_invsqrt_ps(rsq00);
672 /* Load parameters for j particles */
673 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
674 charge+jnrC+0,charge+jnrD+0);
675 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
676 invsqrta+jnrC+0,invsqrta+jnrD+0);
678 /**************************
679 * CALCULATE INTERACTIONS *
680 **************************/
682 r00 = _mm_mul_ps(rsq00,rinv00);
683 r00 = _mm_andnot_ps(dummy_mask,r00);
685 /* Compute parameters for interactions between i and j atoms */
686 qq00 = _mm_mul_ps(iq0,jq0);
688 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
689 isaprod = _mm_mul_ps(isai0,isaj0);
690 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
691 gbscale = _mm_mul_ps(isaprod,gbtabscale);
693 /* Calculate generalized born table index - this is a separate table from the normal one,
694 * but we use the same procedure by multiplying r with scale and truncating to integer.
696 rt = _mm_mul_ps(r00,gbscale);
697 gbitab = _mm_cvttps_epi32(rt);
699 gbeps = _mm_frcz_ps(rt);
701 gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
703 gbitab = _mm_slli_epi32(gbitab,2);
705 Y = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,0) );
706 F = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,1) );
707 G = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,2) );
708 H = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,3) );
709 _MM_TRANSPOSE4_PS(Y,F,G,H);
710 Fp = _mm_macc_ps(gbeps,_mm_macc_ps(gbeps,H,G),F);
711 VV = _mm_macc_ps(gbeps,Fp,Y);
712 vgb = _mm_mul_ps(gbqqfactor,VV);
714 twogbeps = _mm_add_ps(gbeps,gbeps);
715 FF = _mm_macc_ps(_mm_macc_ps(twogbeps,H,G),gbeps,Fp);
716 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
717 dvdatmp = _mm_mul_ps(minushalf,_mm_macc_ps(fgb,r00,vgb));
718 dvdatmp = _mm_andnot_ps(dummy_mask,dvdatmp);
719 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
720 /* 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. */
721 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
722 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
723 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
724 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
725 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
726 velec = _mm_mul_ps(qq00,rinv00);
727 felec = _mm_mul_ps(_mm_msub_ps(velec,rinv00,fgb),rinv00);
731 fscal = _mm_andnot_ps(dummy_mask,fscal);
733 /* Update vectorial force */
734 fix0 = _mm_macc_ps(dx00,fscal,fix0);
735 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
736 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
738 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
739 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
740 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
741 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
742 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
743 _mm_mul_ps(dx00,fscal),
744 _mm_mul_ps(dy00,fscal),
745 _mm_mul_ps(dz00,fscal));
747 /* Inner loop uses 60 flops */
750 /* End of innermost loop */
752 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
753 f+i_coord_offset,fshift+i_shift_offset);
755 dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
756 gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
758 /* Increment number of inner iterations */
759 inneriter += j_index_end - j_index_start;
761 /* Outer loop uses 7 flops */
764 /* Increment number of outer iterations */
767 /* Update outer/inner flops */
769 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*60);