2 * Note: this file was generated by the Gromacs sse4_1_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_sse4_1_single.h"
34 #include "kernelutil_x86_sse4_1_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwNone_GeomP1P1_VF_sse4_1_single
38 * Electrostatics interaction: GeneralizedBorn
39 * VdW interaction: None
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecGB_VdwNone_GeomP1P1_VF_sse4_1_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 SSE, 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 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
71 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
72 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
73 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
74 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
77 __m128 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
78 __m128 minushalf = _mm_set1_ps(-0.5);
79 real *invsqrta,*dvda,*gbtab;
81 __m128i ifour = _mm_set1_epi32(4);
82 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
84 __m128 dummy_mask,cutoff_mask;
85 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
86 __m128 one = _mm_set1_ps(1.0);
87 __m128 two = _mm_set1_ps(2.0);
93 jindex = nlist->jindex;
95 shiftidx = nlist->shift;
97 shiftvec = fr->shift_vec[0];
98 fshift = fr->fshift[0];
99 facel = _mm_set1_ps(fr->epsfac);
100 charge = mdatoms->chargeA;
102 invsqrta = fr->invsqrta;
104 gbtabscale = _mm_set1_ps(fr->gbtab.scale);
105 gbtab = fr->gbtab.data;
106 gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
108 /* Avoid stupid compiler warnings */
109 jnrA = jnrB = jnrC = jnrD = 0;
118 for(iidx=0;iidx<4*DIM;iidx++)
123 /* Start outer loop over neighborlists */
124 for(iidx=0; iidx<nri; iidx++)
126 /* Load shift vector for this list */
127 i_shift_offset = DIM*shiftidx[iidx];
129 /* Load limits for loop over neighbors */
130 j_index_start = jindex[iidx];
131 j_index_end = jindex[iidx+1];
133 /* Get outer coordinate index */
135 i_coord_offset = DIM*inr;
137 /* Load i particle coords and add shift vector */
138 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
140 fix0 = _mm_setzero_ps();
141 fiy0 = _mm_setzero_ps();
142 fiz0 = _mm_setzero_ps();
144 /* Load parameters for i particles */
145 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
146 isai0 = _mm_load1_ps(invsqrta+inr+0);
148 /* Reset potential sums */
149 velecsum = _mm_setzero_ps();
150 vgbsum = _mm_setzero_ps();
151 dvdasum = _mm_setzero_ps();
153 /* Start inner kernel loop */
154 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
157 /* Get j neighbor index, and coordinate index */
162 j_coord_offsetA = DIM*jnrA;
163 j_coord_offsetB = DIM*jnrB;
164 j_coord_offsetC = DIM*jnrC;
165 j_coord_offsetD = DIM*jnrD;
167 /* load j atom coordinates */
168 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
169 x+j_coord_offsetC,x+j_coord_offsetD,
172 /* Calculate displacement vector */
173 dx00 = _mm_sub_ps(ix0,jx0);
174 dy00 = _mm_sub_ps(iy0,jy0);
175 dz00 = _mm_sub_ps(iz0,jz0);
177 /* Calculate squared distance and things based on it */
178 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
180 rinv00 = gmx_mm_invsqrt_ps(rsq00);
182 /* Load parameters for j particles */
183 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
184 charge+jnrC+0,charge+jnrD+0);
185 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
186 invsqrta+jnrC+0,invsqrta+jnrD+0);
188 /**************************
189 * CALCULATE INTERACTIONS *
190 **************************/
192 r00 = _mm_mul_ps(rsq00,rinv00);
194 /* Compute parameters for interactions between i and j atoms */
195 qq00 = _mm_mul_ps(iq0,jq0);
197 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
198 isaprod = _mm_mul_ps(isai0,isaj0);
199 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
200 gbscale = _mm_mul_ps(isaprod,gbtabscale);
202 /* Calculate generalized born table index - this is a separate table from the normal one,
203 * but we use the same procedure by multiplying r with scale and truncating to integer.
205 rt = _mm_mul_ps(r00,gbscale);
206 gbitab = _mm_cvttps_epi32(rt);
207 gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
208 gbitab = _mm_slli_epi32(gbitab,2);
209 Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
210 F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
211 G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
212 H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
213 _MM_TRANSPOSE4_PS(Y,F,G,H);
214 Heps = _mm_mul_ps(gbeps,H);
215 Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
216 VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
217 vgb = _mm_mul_ps(gbqqfactor,VV);
219 FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
220 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
221 dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
222 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
227 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
228 velec = _mm_mul_ps(qq00,rinv00);
229 felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
231 /* Update potential sum for this i atom from the interaction with this j atom. */
232 velecsum = _mm_add_ps(velecsum,velec);
233 vgbsum = _mm_add_ps(vgbsum,vgb);
237 /* Calculate temporary vectorial force */
238 tx = _mm_mul_ps(fscal,dx00);
239 ty = _mm_mul_ps(fscal,dy00);
240 tz = _mm_mul_ps(fscal,dz00);
242 /* Update vectorial force */
243 fix0 = _mm_add_ps(fix0,tx);
244 fiy0 = _mm_add_ps(fiy0,ty);
245 fiz0 = _mm_add_ps(fiz0,tz);
247 fjptrA = f+j_coord_offsetA;
248 fjptrB = f+j_coord_offsetB;
249 fjptrC = f+j_coord_offsetC;
250 fjptrD = f+j_coord_offsetD;
251 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
253 /* Inner loop uses 58 flops */
259 /* Get j neighbor index, and coordinate index */
260 jnrlistA = jjnr[jidx];
261 jnrlistB = jjnr[jidx+1];
262 jnrlistC = jjnr[jidx+2];
263 jnrlistD = jjnr[jidx+3];
264 /* Sign of each element will be negative for non-real atoms.
265 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
266 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
268 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
269 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
270 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
271 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
272 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
273 j_coord_offsetA = DIM*jnrA;
274 j_coord_offsetB = DIM*jnrB;
275 j_coord_offsetC = DIM*jnrC;
276 j_coord_offsetD = DIM*jnrD;
278 /* load j atom coordinates */
279 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
280 x+j_coord_offsetC,x+j_coord_offsetD,
283 /* Calculate displacement vector */
284 dx00 = _mm_sub_ps(ix0,jx0);
285 dy00 = _mm_sub_ps(iy0,jy0);
286 dz00 = _mm_sub_ps(iz0,jz0);
288 /* Calculate squared distance and things based on it */
289 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
291 rinv00 = gmx_mm_invsqrt_ps(rsq00);
293 /* Load parameters for j particles */
294 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
295 charge+jnrC+0,charge+jnrD+0);
296 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
297 invsqrta+jnrC+0,invsqrta+jnrD+0);
299 /**************************
300 * CALCULATE INTERACTIONS *
301 **************************/
303 r00 = _mm_mul_ps(rsq00,rinv00);
304 r00 = _mm_andnot_ps(dummy_mask,r00);
306 /* Compute parameters for interactions between i and j atoms */
307 qq00 = _mm_mul_ps(iq0,jq0);
309 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
310 isaprod = _mm_mul_ps(isai0,isaj0);
311 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
312 gbscale = _mm_mul_ps(isaprod,gbtabscale);
314 /* Calculate generalized born table index - this is a separate table from the normal one,
315 * but we use the same procedure by multiplying r with scale and truncating to integer.
317 rt = _mm_mul_ps(r00,gbscale);
318 gbitab = _mm_cvttps_epi32(rt);
319 gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
320 gbitab = _mm_slli_epi32(gbitab,2);
321 Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
322 F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
323 G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
324 H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
325 _MM_TRANSPOSE4_PS(Y,F,G,H);
326 Heps = _mm_mul_ps(gbeps,H);
327 Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
328 VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
329 vgb = _mm_mul_ps(gbqqfactor,VV);
331 FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
332 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
333 dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
334 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
335 /* 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. */
336 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
337 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
338 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
339 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
340 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
341 velec = _mm_mul_ps(qq00,rinv00);
342 felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
344 /* Update potential sum for this i atom from the interaction with this j atom. */
345 velec = _mm_andnot_ps(dummy_mask,velec);
346 velecsum = _mm_add_ps(velecsum,velec);
347 vgb = _mm_andnot_ps(dummy_mask,vgb);
348 vgbsum = _mm_add_ps(vgbsum,vgb);
352 fscal = _mm_andnot_ps(dummy_mask,fscal);
354 /* Calculate temporary vectorial force */
355 tx = _mm_mul_ps(fscal,dx00);
356 ty = _mm_mul_ps(fscal,dy00);
357 tz = _mm_mul_ps(fscal,dz00);
359 /* Update vectorial force */
360 fix0 = _mm_add_ps(fix0,tx);
361 fiy0 = _mm_add_ps(fiy0,ty);
362 fiz0 = _mm_add_ps(fiz0,tz);
364 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
365 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
366 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
367 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
368 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
370 /* Inner loop uses 59 flops */
373 /* End of innermost loop */
375 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
376 f+i_coord_offset,fshift+i_shift_offset);
379 /* Update potential energies */
380 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
381 gmx_mm_update_1pot_ps(vgbsum,kernel_data->energygrp_polarization+ggid);
382 dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
383 gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
385 /* Increment number of inner iterations */
386 inneriter += j_index_end - j_index_start;
388 /* Outer loop uses 9 flops */
391 /* Increment number of outer iterations */
394 /* Update outer/inner flops */
396 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*9 + inneriter*59);
399 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwNone_GeomP1P1_F_sse4_1_single
400 * Electrostatics interaction: GeneralizedBorn
401 * VdW interaction: None
402 * Geometry: Particle-Particle
403 * Calculate force/pot: Force
406 nb_kernel_ElecGB_VdwNone_GeomP1P1_F_sse4_1_single
407 (t_nblist * gmx_restrict nlist,
408 rvec * gmx_restrict xx,
409 rvec * gmx_restrict ff,
410 t_forcerec * gmx_restrict fr,
411 t_mdatoms * gmx_restrict mdatoms,
412 nb_kernel_data_t * gmx_restrict kernel_data,
413 t_nrnb * gmx_restrict nrnb)
415 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
416 * just 0 for non-waters.
417 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
418 * jnr indices corresponding to data put in the four positions in the SIMD register.
420 int i_shift_offset,i_coord_offset,outeriter,inneriter;
421 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
422 int jnrA,jnrB,jnrC,jnrD;
423 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
424 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
425 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
427 real *shiftvec,*fshift,*x,*f;
428 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
430 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
432 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
433 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
434 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
435 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
436 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
439 __m128 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
440 __m128 minushalf = _mm_set1_ps(-0.5);
441 real *invsqrta,*dvda,*gbtab;
443 __m128i ifour = _mm_set1_epi32(4);
444 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
446 __m128 dummy_mask,cutoff_mask;
447 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
448 __m128 one = _mm_set1_ps(1.0);
449 __m128 two = _mm_set1_ps(2.0);
455 jindex = nlist->jindex;
457 shiftidx = nlist->shift;
459 shiftvec = fr->shift_vec[0];
460 fshift = fr->fshift[0];
461 facel = _mm_set1_ps(fr->epsfac);
462 charge = mdatoms->chargeA;
464 invsqrta = fr->invsqrta;
466 gbtabscale = _mm_set1_ps(fr->gbtab.scale);
467 gbtab = fr->gbtab.data;
468 gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
470 /* Avoid stupid compiler warnings */
471 jnrA = jnrB = jnrC = jnrD = 0;
480 for(iidx=0;iidx<4*DIM;iidx++)
485 /* Start outer loop over neighborlists */
486 for(iidx=0; iidx<nri; iidx++)
488 /* Load shift vector for this list */
489 i_shift_offset = DIM*shiftidx[iidx];
491 /* Load limits for loop over neighbors */
492 j_index_start = jindex[iidx];
493 j_index_end = jindex[iidx+1];
495 /* Get outer coordinate index */
497 i_coord_offset = DIM*inr;
499 /* Load i particle coords and add shift vector */
500 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
502 fix0 = _mm_setzero_ps();
503 fiy0 = _mm_setzero_ps();
504 fiz0 = _mm_setzero_ps();
506 /* Load parameters for i particles */
507 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
508 isai0 = _mm_load1_ps(invsqrta+inr+0);
510 dvdasum = _mm_setzero_ps();
512 /* Start inner kernel loop */
513 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
516 /* Get j neighbor index, and coordinate index */
521 j_coord_offsetA = DIM*jnrA;
522 j_coord_offsetB = DIM*jnrB;
523 j_coord_offsetC = DIM*jnrC;
524 j_coord_offsetD = DIM*jnrD;
526 /* load j atom coordinates */
527 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
528 x+j_coord_offsetC,x+j_coord_offsetD,
531 /* Calculate displacement vector */
532 dx00 = _mm_sub_ps(ix0,jx0);
533 dy00 = _mm_sub_ps(iy0,jy0);
534 dz00 = _mm_sub_ps(iz0,jz0);
536 /* Calculate squared distance and things based on it */
537 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
539 rinv00 = gmx_mm_invsqrt_ps(rsq00);
541 /* Load parameters for j particles */
542 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
543 charge+jnrC+0,charge+jnrD+0);
544 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
545 invsqrta+jnrC+0,invsqrta+jnrD+0);
547 /**************************
548 * CALCULATE INTERACTIONS *
549 **************************/
551 r00 = _mm_mul_ps(rsq00,rinv00);
553 /* Compute parameters for interactions between i and j atoms */
554 qq00 = _mm_mul_ps(iq0,jq0);
556 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
557 isaprod = _mm_mul_ps(isai0,isaj0);
558 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
559 gbscale = _mm_mul_ps(isaprod,gbtabscale);
561 /* Calculate generalized born table index - this is a separate table from the normal one,
562 * but we use the same procedure by multiplying r with scale and truncating to integer.
564 rt = _mm_mul_ps(r00,gbscale);
565 gbitab = _mm_cvttps_epi32(rt);
566 gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
567 gbitab = _mm_slli_epi32(gbitab,2);
568 Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
569 F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
570 G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
571 H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
572 _MM_TRANSPOSE4_PS(Y,F,G,H);
573 Heps = _mm_mul_ps(gbeps,H);
574 Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
575 VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
576 vgb = _mm_mul_ps(gbqqfactor,VV);
578 FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
579 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
580 dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
581 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
586 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
587 velec = _mm_mul_ps(qq00,rinv00);
588 felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
592 /* Calculate temporary vectorial force */
593 tx = _mm_mul_ps(fscal,dx00);
594 ty = _mm_mul_ps(fscal,dy00);
595 tz = _mm_mul_ps(fscal,dz00);
597 /* Update vectorial force */
598 fix0 = _mm_add_ps(fix0,tx);
599 fiy0 = _mm_add_ps(fiy0,ty);
600 fiz0 = _mm_add_ps(fiz0,tz);
602 fjptrA = f+j_coord_offsetA;
603 fjptrB = f+j_coord_offsetB;
604 fjptrC = f+j_coord_offsetC;
605 fjptrD = f+j_coord_offsetD;
606 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
608 /* Inner loop uses 56 flops */
614 /* Get j neighbor index, and coordinate index */
615 jnrlistA = jjnr[jidx];
616 jnrlistB = jjnr[jidx+1];
617 jnrlistC = jjnr[jidx+2];
618 jnrlistD = jjnr[jidx+3];
619 /* Sign of each element will be negative for non-real atoms.
620 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
621 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
623 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
624 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
625 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
626 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
627 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
628 j_coord_offsetA = DIM*jnrA;
629 j_coord_offsetB = DIM*jnrB;
630 j_coord_offsetC = DIM*jnrC;
631 j_coord_offsetD = DIM*jnrD;
633 /* load j atom coordinates */
634 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
635 x+j_coord_offsetC,x+j_coord_offsetD,
638 /* Calculate displacement vector */
639 dx00 = _mm_sub_ps(ix0,jx0);
640 dy00 = _mm_sub_ps(iy0,jy0);
641 dz00 = _mm_sub_ps(iz0,jz0);
643 /* Calculate squared distance and things based on it */
644 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
646 rinv00 = gmx_mm_invsqrt_ps(rsq00);
648 /* Load parameters for j particles */
649 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
650 charge+jnrC+0,charge+jnrD+0);
651 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
652 invsqrta+jnrC+0,invsqrta+jnrD+0);
654 /**************************
655 * CALCULATE INTERACTIONS *
656 **************************/
658 r00 = _mm_mul_ps(rsq00,rinv00);
659 r00 = _mm_andnot_ps(dummy_mask,r00);
661 /* Compute parameters for interactions between i and j atoms */
662 qq00 = _mm_mul_ps(iq0,jq0);
664 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
665 isaprod = _mm_mul_ps(isai0,isaj0);
666 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
667 gbscale = _mm_mul_ps(isaprod,gbtabscale);
669 /* Calculate generalized born table index - this is a separate table from the normal one,
670 * but we use the same procedure by multiplying r with scale and truncating to integer.
672 rt = _mm_mul_ps(r00,gbscale);
673 gbitab = _mm_cvttps_epi32(rt);
674 gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
675 gbitab = _mm_slli_epi32(gbitab,2);
676 Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
677 F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
678 G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
679 H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
680 _MM_TRANSPOSE4_PS(Y,F,G,H);
681 Heps = _mm_mul_ps(gbeps,H);
682 Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
683 VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
684 vgb = _mm_mul_ps(gbqqfactor,VV);
686 FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
687 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
688 dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
689 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
690 /* 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. */
691 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
692 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
693 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
694 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
695 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
696 velec = _mm_mul_ps(qq00,rinv00);
697 felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
701 fscal = _mm_andnot_ps(dummy_mask,fscal);
703 /* Calculate temporary vectorial force */
704 tx = _mm_mul_ps(fscal,dx00);
705 ty = _mm_mul_ps(fscal,dy00);
706 tz = _mm_mul_ps(fscal,dz00);
708 /* Update vectorial force */
709 fix0 = _mm_add_ps(fix0,tx);
710 fiy0 = _mm_add_ps(fiy0,ty);
711 fiz0 = _mm_add_ps(fiz0,tz);
713 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
714 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
715 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
716 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
717 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
719 /* Inner loop uses 57 flops */
722 /* End of innermost loop */
724 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
725 f+i_coord_offset,fshift+i_shift_offset);
727 dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
728 gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
730 /* Increment number of inner iterations */
731 inneriter += j_index_end - j_index_start;
733 /* Outer loop uses 7 flops */
736 /* Increment number of outer iterations */
739 /* Update outer/inner flops */
741 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*57);