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36 * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_sse4_1_single.h"
48 #include "kernelutil_x86_sse4_1_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwNone_GeomP1P1_VF_sse4_1_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_sse4_1_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 SSE, 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 tx,ty,tz,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,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,vftabscale,Y,F,G,H,Heps,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);
221 gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
222 gbitab = _mm_slli_epi32(gbitab,2);
223 Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
224 F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
225 G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
226 H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
227 _MM_TRANSPOSE4_PS(Y,F,G,H);
228 Heps = _mm_mul_ps(gbeps,H);
229 Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
230 VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
231 vgb = _mm_mul_ps(gbqqfactor,VV);
233 FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
234 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
235 dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
236 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
241 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
242 velec = _mm_mul_ps(qq00,rinv00);
243 felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
245 /* Update potential sum for this i atom from the interaction with this j atom. */
246 velecsum = _mm_add_ps(velecsum,velec);
247 vgbsum = _mm_add_ps(vgbsum,vgb);
251 /* Calculate temporary vectorial force */
252 tx = _mm_mul_ps(fscal,dx00);
253 ty = _mm_mul_ps(fscal,dy00);
254 tz = _mm_mul_ps(fscal,dz00);
256 /* Update vectorial force */
257 fix0 = _mm_add_ps(fix0,tx);
258 fiy0 = _mm_add_ps(fiy0,ty);
259 fiz0 = _mm_add_ps(fiz0,tz);
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,tx,ty,tz);
267 /* Inner loop uses 58 flops */
273 /* Get j neighbor index, and coordinate index */
274 jnrlistA = jjnr[jidx];
275 jnrlistB = jjnr[jidx+1];
276 jnrlistC = jjnr[jidx+2];
277 jnrlistD = jjnr[jidx+3];
278 /* Sign of each element will be negative for non-real atoms.
279 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
280 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
282 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
283 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
284 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
285 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
286 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
287 j_coord_offsetA = DIM*jnrA;
288 j_coord_offsetB = DIM*jnrB;
289 j_coord_offsetC = DIM*jnrC;
290 j_coord_offsetD = DIM*jnrD;
292 /* load j atom coordinates */
293 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
294 x+j_coord_offsetC,x+j_coord_offsetD,
297 /* Calculate displacement vector */
298 dx00 = _mm_sub_ps(ix0,jx0);
299 dy00 = _mm_sub_ps(iy0,jy0);
300 dz00 = _mm_sub_ps(iz0,jz0);
302 /* Calculate squared distance and things based on it */
303 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
305 rinv00 = gmx_mm_invsqrt_ps(rsq00);
307 /* Load parameters for j particles */
308 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
309 charge+jnrC+0,charge+jnrD+0);
310 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
311 invsqrta+jnrC+0,invsqrta+jnrD+0);
313 /**************************
314 * CALCULATE INTERACTIONS *
315 **************************/
317 r00 = _mm_mul_ps(rsq00,rinv00);
318 r00 = _mm_andnot_ps(dummy_mask,r00);
320 /* Compute parameters for interactions between i and j atoms */
321 qq00 = _mm_mul_ps(iq0,jq0);
323 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
324 isaprod = _mm_mul_ps(isai0,isaj0);
325 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
326 gbscale = _mm_mul_ps(isaprod,gbtabscale);
328 /* Calculate generalized born table index - this is a separate table from the normal one,
329 * but we use the same procedure by multiplying r with scale and truncating to integer.
331 rt = _mm_mul_ps(r00,gbscale);
332 gbitab = _mm_cvttps_epi32(rt);
333 gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
334 gbitab = _mm_slli_epi32(gbitab,2);
335 Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
336 F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
337 G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
338 H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
339 _MM_TRANSPOSE4_PS(Y,F,G,H);
340 Heps = _mm_mul_ps(gbeps,H);
341 Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
342 VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
343 vgb = _mm_mul_ps(gbqqfactor,VV);
345 FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
346 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
347 dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
348 dvdatmp = _mm_andnot_ps(dummy_mask,dvdatmp);
349 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
350 /* 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. */
351 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
352 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
353 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
354 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
355 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
356 velec = _mm_mul_ps(qq00,rinv00);
357 felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
359 /* Update potential sum for this i atom from the interaction with this j atom. */
360 velec = _mm_andnot_ps(dummy_mask,velec);
361 velecsum = _mm_add_ps(velecsum,velec);
362 vgb = _mm_andnot_ps(dummy_mask,vgb);
363 vgbsum = _mm_add_ps(vgbsum,vgb);
367 fscal = _mm_andnot_ps(dummy_mask,fscal);
369 /* Calculate temporary vectorial force */
370 tx = _mm_mul_ps(fscal,dx00);
371 ty = _mm_mul_ps(fscal,dy00);
372 tz = _mm_mul_ps(fscal,dz00);
374 /* Update vectorial force */
375 fix0 = _mm_add_ps(fix0,tx);
376 fiy0 = _mm_add_ps(fiy0,ty);
377 fiz0 = _mm_add_ps(fiz0,tz);
379 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
380 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
381 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
382 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
383 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
385 /* Inner loop uses 59 flops */
388 /* End of innermost loop */
390 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
391 f+i_coord_offset,fshift+i_shift_offset);
394 /* Update potential energies */
395 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
396 gmx_mm_update_1pot_ps(vgbsum,kernel_data->energygrp_polarization+ggid);
397 dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
398 gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
400 /* Increment number of inner iterations */
401 inneriter += j_index_end - j_index_start;
403 /* Outer loop uses 9 flops */
406 /* Increment number of outer iterations */
409 /* Update outer/inner flops */
411 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*9 + inneriter*59);
414 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwNone_GeomP1P1_F_sse4_1_single
415 * Electrostatics interaction: GeneralizedBorn
416 * VdW interaction: None
417 * Geometry: Particle-Particle
418 * Calculate force/pot: Force
421 nb_kernel_ElecGB_VdwNone_GeomP1P1_F_sse4_1_single
422 (t_nblist * gmx_restrict nlist,
423 rvec * gmx_restrict xx,
424 rvec * gmx_restrict ff,
425 t_forcerec * gmx_restrict fr,
426 t_mdatoms * gmx_restrict mdatoms,
427 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
428 t_nrnb * gmx_restrict nrnb)
430 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
431 * just 0 for non-waters.
432 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
433 * jnr indices corresponding to data put in the four positions in the SIMD register.
435 int i_shift_offset,i_coord_offset,outeriter,inneriter;
436 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
437 int jnrA,jnrB,jnrC,jnrD;
438 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
439 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
440 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
442 real *shiftvec,*fshift,*x,*f;
443 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
445 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
447 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
448 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
449 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
450 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
451 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
454 __m128 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
455 __m128 minushalf = _mm_set1_ps(-0.5);
456 real *invsqrta,*dvda,*gbtab;
458 __m128i ifour = _mm_set1_epi32(4);
459 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
461 __m128 dummy_mask,cutoff_mask;
462 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
463 __m128 one = _mm_set1_ps(1.0);
464 __m128 two = _mm_set1_ps(2.0);
470 jindex = nlist->jindex;
472 shiftidx = nlist->shift;
474 shiftvec = fr->shift_vec[0];
475 fshift = fr->fshift[0];
476 facel = _mm_set1_ps(fr->epsfac);
477 charge = mdatoms->chargeA;
479 invsqrta = fr->invsqrta;
481 gbtabscale = _mm_set1_ps(fr->gbtab.scale);
482 gbtab = fr->gbtab.data;
483 gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
485 /* Avoid stupid compiler warnings */
486 jnrA = jnrB = jnrC = jnrD = 0;
495 for(iidx=0;iidx<4*DIM;iidx++)
500 /* Start outer loop over neighborlists */
501 for(iidx=0; iidx<nri; iidx++)
503 /* Load shift vector for this list */
504 i_shift_offset = DIM*shiftidx[iidx];
506 /* Load limits for loop over neighbors */
507 j_index_start = jindex[iidx];
508 j_index_end = jindex[iidx+1];
510 /* Get outer coordinate index */
512 i_coord_offset = DIM*inr;
514 /* Load i particle coords and add shift vector */
515 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
517 fix0 = _mm_setzero_ps();
518 fiy0 = _mm_setzero_ps();
519 fiz0 = _mm_setzero_ps();
521 /* Load parameters for i particles */
522 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
523 isai0 = _mm_load1_ps(invsqrta+inr+0);
525 dvdasum = _mm_setzero_ps();
527 /* Start inner kernel loop */
528 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
531 /* Get j neighbor index, and coordinate index */
536 j_coord_offsetA = DIM*jnrA;
537 j_coord_offsetB = DIM*jnrB;
538 j_coord_offsetC = DIM*jnrC;
539 j_coord_offsetD = DIM*jnrD;
541 /* load j atom coordinates */
542 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
543 x+j_coord_offsetC,x+j_coord_offsetD,
546 /* Calculate displacement vector */
547 dx00 = _mm_sub_ps(ix0,jx0);
548 dy00 = _mm_sub_ps(iy0,jy0);
549 dz00 = _mm_sub_ps(iz0,jz0);
551 /* Calculate squared distance and things based on it */
552 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
554 rinv00 = gmx_mm_invsqrt_ps(rsq00);
556 /* Load parameters for j particles */
557 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
558 charge+jnrC+0,charge+jnrD+0);
559 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
560 invsqrta+jnrC+0,invsqrta+jnrD+0);
562 /**************************
563 * CALCULATE INTERACTIONS *
564 **************************/
566 r00 = _mm_mul_ps(rsq00,rinv00);
568 /* Compute parameters for interactions between i and j atoms */
569 qq00 = _mm_mul_ps(iq0,jq0);
571 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
572 isaprod = _mm_mul_ps(isai0,isaj0);
573 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
574 gbscale = _mm_mul_ps(isaprod,gbtabscale);
576 /* Calculate generalized born table index - this is a separate table from the normal one,
577 * but we use the same procedure by multiplying r with scale and truncating to integer.
579 rt = _mm_mul_ps(r00,gbscale);
580 gbitab = _mm_cvttps_epi32(rt);
581 gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
582 gbitab = _mm_slli_epi32(gbitab,2);
583 Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
584 F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
585 G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
586 H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
587 _MM_TRANSPOSE4_PS(Y,F,G,H);
588 Heps = _mm_mul_ps(gbeps,H);
589 Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
590 VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
591 vgb = _mm_mul_ps(gbqqfactor,VV);
593 FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
594 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
595 dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
596 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
601 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
602 velec = _mm_mul_ps(qq00,rinv00);
603 felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
607 /* Calculate temporary vectorial force */
608 tx = _mm_mul_ps(fscal,dx00);
609 ty = _mm_mul_ps(fscal,dy00);
610 tz = _mm_mul_ps(fscal,dz00);
612 /* Update vectorial force */
613 fix0 = _mm_add_ps(fix0,tx);
614 fiy0 = _mm_add_ps(fiy0,ty);
615 fiz0 = _mm_add_ps(fiz0,tz);
617 fjptrA = f+j_coord_offsetA;
618 fjptrB = f+j_coord_offsetB;
619 fjptrC = f+j_coord_offsetC;
620 fjptrD = f+j_coord_offsetD;
621 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
623 /* Inner loop uses 56 flops */
629 /* Get j neighbor index, and coordinate index */
630 jnrlistA = jjnr[jidx];
631 jnrlistB = jjnr[jidx+1];
632 jnrlistC = jjnr[jidx+2];
633 jnrlistD = jjnr[jidx+3];
634 /* Sign of each element will be negative for non-real atoms.
635 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
636 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
638 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
639 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
640 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
641 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
642 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
643 j_coord_offsetA = DIM*jnrA;
644 j_coord_offsetB = DIM*jnrB;
645 j_coord_offsetC = DIM*jnrC;
646 j_coord_offsetD = DIM*jnrD;
648 /* load j atom coordinates */
649 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
650 x+j_coord_offsetC,x+j_coord_offsetD,
653 /* Calculate displacement vector */
654 dx00 = _mm_sub_ps(ix0,jx0);
655 dy00 = _mm_sub_ps(iy0,jy0);
656 dz00 = _mm_sub_ps(iz0,jz0);
658 /* Calculate squared distance and things based on it */
659 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
661 rinv00 = gmx_mm_invsqrt_ps(rsq00);
663 /* Load parameters for j particles */
664 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
665 charge+jnrC+0,charge+jnrD+0);
666 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
667 invsqrta+jnrC+0,invsqrta+jnrD+0);
669 /**************************
670 * CALCULATE INTERACTIONS *
671 **************************/
673 r00 = _mm_mul_ps(rsq00,rinv00);
674 r00 = _mm_andnot_ps(dummy_mask,r00);
676 /* Compute parameters for interactions between i and j atoms */
677 qq00 = _mm_mul_ps(iq0,jq0);
679 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
680 isaprod = _mm_mul_ps(isai0,isaj0);
681 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
682 gbscale = _mm_mul_ps(isaprod,gbtabscale);
684 /* Calculate generalized born table index - this is a separate table from the normal one,
685 * but we use the same procedure by multiplying r with scale and truncating to integer.
687 rt = _mm_mul_ps(r00,gbscale);
688 gbitab = _mm_cvttps_epi32(rt);
689 gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
690 gbitab = _mm_slli_epi32(gbitab,2);
691 Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
692 F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
693 G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
694 H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
695 _MM_TRANSPOSE4_PS(Y,F,G,H);
696 Heps = _mm_mul_ps(gbeps,H);
697 Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
698 VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
699 vgb = _mm_mul_ps(gbqqfactor,VV);
701 FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
702 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
703 dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
704 dvdatmp = _mm_andnot_ps(dummy_mask,dvdatmp);
705 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
706 /* 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. */
707 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
708 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
709 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
710 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
711 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
712 velec = _mm_mul_ps(qq00,rinv00);
713 felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
717 fscal = _mm_andnot_ps(dummy_mask,fscal);
719 /* Calculate temporary vectorial force */
720 tx = _mm_mul_ps(fscal,dx00);
721 ty = _mm_mul_ps(fscal,dy00);
722 tz = _mm_mul_ps(fscal,dz00);
724 /* Update vectorial force */
725 fix0 = _mm_add_ps(fix0,tx);
726 fiy0 = _mm_add_ps(fiy0,ty);
727 fiz0 = _mm_add_ps(fiz0,tz);
729 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
730 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
731 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
732 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
733 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
735 /* Inner loop uses 57 flops */
738 /* End of innermost loop */
740 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
741 f+i_coord_offset,fshift+i_shift_offset);
743 dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
744 gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
746 /* Increment number of inner iterations */
747 inneriter += j_index_end - j_index_start;
749 /* Outer loop uses 7 flops */
752 /* Increment number of outer iterations */
755 /* Update outer/inner flops */
757 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*57);