2 * Note: this file was generated by the Gromacs avx_128_fma_single kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_avx_128_fma_single.h"
34 #include "kernelutil_x86_avx_128_fma_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwNone_GeomP1P1_VF_avx_128_fma_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_avx_128_fma_single
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
63 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
65 real *shiftvec,*fshift,*x,*f;
66 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
68 __m128 fscal,rcutoff,rcutoff2,jidxall;
70 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
71 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
72 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
73 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
74 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
77 __m128 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,twogbeps,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,twovfeps,vftabscale,Y,F,G,H,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);
208 gbeps = _mm_frcz_ps(rt);
210 gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
212 gbitab = _mm_slli_epi32(gbitab,2);
214 Y = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,0) );
215 F = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,1) );
216 G = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,2) );
217 H = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,3) );
218 _MM_TRANSPOSE4_PS(Y,F,G,H);
219 Fp = _mm_macc_ps(gbeps,_mm_macc_ps(gbeps,H,G),F);
220 VV = _mm_macc_ps(gbeps,Fp,Y);
221 vgb = _mm_mul_ps(gbqqfactor,VV);
223 twogbeps = _mm_add_ps(gbeps,gbeps);
224 FF = _mm_macc_ps(_mm_macc_ps(twogbeps,H,G),gbeps,Fp);
225 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
226 dvdatmp = _mm_mul_ps(minushalf,_mm_macc_ps(fgb,r00,vgb));
227 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
232 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
233 velec = _mm_mul_ps(qq00,rinv00);
234 felec = _mm_mul_ps(_mm_msub_ps(velec,rinv00,fgb),rinv00);
236 /* Update potential sum for this i atom from the interaction with this j atom. */
237 velecsum = _mm_add_ps(velecsum,velec);
238 vgbsum = _mm_add_ps(vgbsum,vgb);
242 /* Update vectorial force */
243 fix0 = _mm_macc_ps(dx00,fscal,fix0);
244 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
245 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
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,
252 _mm_mul_ps(dx00,fscal),
253 _mm_mul_ps(dy00,fscal),
254 _mm_mul_ps(dz00,fscal));
256 /* Inner loop uses 61 flops */
262 /* Get j neighbor index, and coordinate index */
263 jnrlistA = jjnr[jidx];
264 jnrlistB = jjnr[jidx+1];
265 jnrlistC = jjnr[jidx+2];
266 jnrlistD = jjnr[jidx+3];
267 /* Sign of each element will be negative for non-real atoms.
268 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
269 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
271 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
272 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
273 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
274 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
275 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
276 j_coord_offsetA = DIM*jnrA;
277 j_coord_offsetB = DIM*jnrB;
278 j_coord_offsetC = DIM*jnrC;
279 j_coord_offsetD = DIM*jnrD;
281 /* load j atom coordinates */
282 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
283 x+j_coord_offsetC,x+j_coord_offsetD,
286 /* Calculate displacement vector */
287 dx00 = _mm_sub_ps(ix0,jx0);
288 dy00 = _mm_sub_ps(iy0,jy0);
289 dz00 = _mm_sub_ps(iz0,jz0);
291 /* Calculate squared distance and things based on it */
292 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
294 rinv00 = gmx_mm_invsqrt_ps(rsq00);
296 /* Load parameters for j particles */
297 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
298 charge+jnrC+0,charge+jnrD+0);
299 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
300 invsqrta+jnrC+0,invsqrta+jnrD+0);
302 /**************************
303 * CALCULATE INTERACTIONS *
304 **************************/
306 r00 = _mm_mul_ps(rsq00,rinv00);
307 r00 = _mm_andnot_ps(dummy_mask,r00);
309 /* Compute parameters for interactions between i and j atoms */
310 qq00 = _mm_mul_ps(iq0,jq0);
312 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
313 isaprod = _mm_mul_ps(isai0,isaj0);
314 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
315 gbscale = _mm_mul_ps(isaprod,gbtabscale);
317 /* Calculate generalized born table index - this is a separate table from the normal one,
318 * but we use the same procedure by multiplying r with scale and truncating to integer.
320 rt = _mm_mul_ps(r00,gbscale);
321 gbitab = _mm_cvttps_epi32(rt);
323 gbeps = _mm_frcz_ps(rt);
325 gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
327 gbitab = _mm_slli_epi32(gbitab,2);
329 Y = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,0) );
330 F = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,1) );
331 G = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,2) );
332 H = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,3) );
333 _MM_TRANSPOSE4_PS(Y,F,G,H);
334 Fp = _mm_macc_ps(gbeps,_mm_macc_ps(gbeps,H,G),F);
335 VV = _mm_macc_ps(gbeps,Fp,Y);
336 vgb = _mm_mul_ps(gbqqfactor,VV);
338 twogbeps = _mm_add_ps(gbeps,gbeps);
339 FF = _mm_macc_ps(_mm_macc_ps(twogbeps,H,G),gbeps,Fp);
340 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
341 dvdatmp = _mm_mul_ps(minushalf,_mm_macc_ps(fgb,r00,vgb));
342 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
343 /* 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. */
344 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
345 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
346 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
347 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
348 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
349 velec = _mm_mul_ps(qq00,rinv00);
350 felec = _mm_mul_ps(_mm_msub_ps(velec,rinv00,fgb),rinv00);
352 /* Update potential sum for this i atom from the interaction with this j atom. */
353 velec = _mm_andnot_ps(dummy_mask,velec);
354 velecsum = _mm_add_ps(velecsum,velec);
355 vgb = _mm_andnot_ps(dummy_mask,vgb);
356 vgbsum = _mm_add_ps(vgbsum,vgb);
360 fscal = _mm_andnot_ps(dummy_mask,fscal);
362 /* Update vectorial force */
363 fix0 = _mm_macc_ps(dx00,fscal,fix0);
364 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
365 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
367 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
368 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
369 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
370 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
371 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
372 _mm_mul_ps(dx00,fscal),
373 _mm_mul_ps(dy00,fscal),
374 _mm_mul_ps(dz00,fscal));
376 /* Inner loop uses 62 flops */
379 /* End of innermost loop */
381 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
382 f+i_coord_offset,fshift+i_shift_offset);
385 /* Update potential energies */
386 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
387 gmx_mm_update_1pot_ps(vgbsum,kernel_data->energygrp_polarization+ggid);
388 dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
389 gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
391 /* Increment number of inner iterations */
392 inneriter += j_index_end - j_index_start;
394 /* Outer loop uses 9 flops */
397 /* Increment number of outer iterations */
400 /* Update outer/inner flops */
402 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*9 + inneriter*62);
405 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwNone_GeomP1P1_F_avx_128_fma_single
406 * Electrostatics interaction: GeneralizedBorn
407 * VdW interaction: None
408 * Geometry: Particle-Particle
409 * Calculate force/pot: Force
412 nb_kernel_ElecGB_VdwNone_GeomP1P1_F_avx_128_fma_single
413 (t_nblist * gmx_restrict nlist,
414 rvec * gmx_restrict xx,
415 rvec * gmx_restrict ff,
416 t_forcerec * gmx_restrict fr,
417 t_mdatoms * gmx_restrict mdatoms,
418 nb_kernel_data_t * gmx_restrict kernel_data,
419 t_nrnb * gmx_restrict nrnb)
421 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
422 * just 0 for non-waters.
423 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
424 * jnr indices corresponding to data put in the four positions in the SIMD register.
426 int i_shift_offset,i_coord_offset,outeriter,inneriter;
427 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
428 int jnrA,jnrB,jnrC,jnrD;
429 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
430 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
431 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
433 real *shiftvec,*fshift,*x,*f;
434 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
436 __m128 fscal,rcutoff,rcutoff2,jidxall;
438 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
439 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
440 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
441 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
442 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
445 __m128 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,twogbeps,dvdatmp;
446 __m128 minushalf = _mm_set1_ps(-0.5);
447 real *invsqrta,*dvda,*gbtab;
449 __m128i ifour = _mm_set1_epi32(4);
450 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
452 __m128 dummy_mask,cutoff_mask;
453 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
454 __m128 one = _mm_set1_ps(1.0);
455 __m128 two = _mm_set1_ps(2.0);
461 jindex = nlist->jindex;
463 shiftidx = nlist->shift;
465 shiftvec = fr->shift_vec[0];
466 fshift = fr->fshift[0];
467 facel = _mm_set1_ps(fr->epsfac);
468 charge = mdatoms->chargeA;
470 invsqrta = fr->invsqrta;
472 gbtabscale = _mm_set1_ps(fr->gbtab.scale);
473 gbtab = fr->gbtab.data;
474 gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
476 /* Avoid stupid compiler warnings */
477 jnrA = jnrB = jnrC = jnrD = 0;
486 for(iidx=0;iidx<4*DIM;iidx++)
491 /* Start outer loop over neighborlists */
492 for(iidx=0; iidx<nri; iidx++)
494 /* Load shift vector for this list */
495 i_shift_offset = DIM*shiftidx[iidx];
497 /* Load limits for loop over neighbors */
498 j_index_start = jindex[iidx];
499 j_index_end = jindex[iidx+1];
501 /* Get outer coordinate index */
503 i_coord_offset = DIM*inr;
505 /* Load i particle coords and add shift vector */
506 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
508 fix0 = _mm_setzero_ps();
509 fiy0 = _mm_setzero_ps();
510 fiz0 = _mm_setzero_ps();
512 /* Load parameters for i particles */
513 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
514 isai0 = _mm_load1_ps(invsqrta+inr+0);
516 dvdasum = _mm_setzero_ps();
518 /* Start inner kernel loop */
519 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
522 /* Get j neighbor index, and coordinate index */
527 j_coord_offsetA = DIM*jnrA;
528 j_coord_offsetB = DIM*jnrB;
529 j_coord_offsetC = DIM*jnrC;
530 j_coord_offsetD = DIM*jnrD;
532 /* load j atom coordinates */
533 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
534 x+j_coord_offsetC,x+j_coord_offsetD,
537 /* Calculate displacement vector */
538 dx00 = _mm_sub_ps(ix0,jx0);
539 dy00 = _mm_sub_ps(iy0,jy0);
540 dz00 = _mm_sub_ps(iz0,jz0);
542 /* Calculate squared distance and things based on it */
543 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
545 rinv00 = gmx_mm_invsqrt_ps(rsq00);
547 /* Load parameters for j particles */
548 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
549 charge+jnrC+0,charge+jnrD+0);
550 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
551 invsqrta+jnrC+0,invsqrta+jnrD+0);
553 /**************************
554 * CALCULATE INTERACTIONS *
555 **************************/
557 r00 = _mm_mul_ps(rsq00,rinv00);
559 /* Compute parameters for interactions between i and j atoms */
560 qq00 = _mm_mul_ps(iq0,jq0);
562 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
563 isaprod = _mm_mul_ps(isai0,isaj0);
564 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
565 gbscale = _mm_mul_ps(isaprod,gbtabscale);
567 /* Calculate generalized born table index - this is a separate table from the normal one,
568 * but we use the same procedure by multiplying r with scale and truncating to integer.
570 rt = _mm_mul_ps(r00,gbscale);
571 gbitab = _mm_cvttps_epi32(rt);
573 gbeps = _mm_frcz_ps(rt);
575 gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
577 gbitab = _mm_slli_epi32(gbitab,2);
579 Y = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,0) );
580 F = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,1) );
581 G = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,2) );
582 H = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,3) );
583 _MM_TRANSPOSE4_PS(Y,F,G,H);
584 Fp = _mm_macc_ps(gbeps,_mm_macc_ps(gbeps,H,G),F);
585 VV = _mm_macc_ps(gbeps,Fp,Y);
586 vgb = _mm_mul_ps(gbqqfactor,VV);
588 twogbeps = _mm_add_ps(gbeps,gbeps);
589 FF = _mm_macc_ps(_mm_macc_ps(twogbeps,H,G),gbeps,Fp);
590 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
591 dvdatmp = _mm_mul_ps(minushalf,_mm_macc_ps(fgb,r00,vgb));
592 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
597 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
598 velec = _mm_mul_ps(qq00,rinv00);
599 felec = _mm_mul_ps(_mm_msub_ps(velec,rinv00,fgb),rinv00);
603 /* Update vectorial force */
604 fix0 = _mm_macc_ps(dx00,fscal,fix0);
605 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
606 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
608 fjptrA = f+j_coord_offsetA;
609 fjptrB = f+j_coord_offsetB;
610 fjptrC = f+j_coord_offsetC;
611 fjptrD = f+j_coord_offsetD;
612 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
613 _mm_mul_ps(dx00,fscal),
614 _mm_mul_ps(dy00,fscal),
615 _mm_mul_ps(dz00,fscal));
617 /* Inner loop uses 59 flops */
623 /* Get j neighbor index, and coordinate index */
624 jnrlistA = jjnr[jidx];
625 jnrlistB = jjnr[jidx+1];
626 jnrlistC = jjnr[jidx+2];
627 jnrlistD = jjnr[jidx+3];
628 /* Sign of each element will be negative for non-real atoms.
629 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
630 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
632 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
633 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
634 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
635 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
636 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
637 j_coord_offsetA = DIM*jnrA;
638 j_coord_offsetB = DIM*jnrB;
639 j_coord_offsetC = DIM*jnrC;
640 j_coord_offsetD = DIM*jnrD;
642 /* load j atom coordinates */
643 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
644 x+j_coord_offsetC,x+j_coord_offsetD,
647 /* Calculate displacement vector */
648 dx00 = _mm_sub_ps(ix0,jx0);
649 dy00 = _mm_sub_ps(iy0,jy0);
650 dz00 = _mm_sub_ps(iz0,jz0);
652 /* Calculate squared distance and things based on it */
653 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
655 rinv00 = gmx_mm_invsqrt_ps(rsq00);
657 /* Load parameters for j particles */
658 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
659 charge+jnrC+0,charge+jnrD+0);
660 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
661 invsqrta+jnrC+0,invsqrta+jnrD+0);
663 /**************************
664 * CALCULATE INTERACTIONS *
665 **************************/
667 r00 = _mm_mul_ps(rsq00,rinv00);
668 r00 = _mm_andnot_ps(dummy_mask,r00);
670 /* Compute parameters for interactions between i and j atoms */
671 qq00 = _mm_mul_ps(iq0,jq0);
673 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
674 isaprod = _mm_mul_ps(isai0,isaj0);
675 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
676 gbscale = _mm_mul_ps(isaprod,gbtabscale);
678 /* Calculate generalized born table index - this is a separate table from the normal one,
679 * but we use the same procedure by multiplying r with scale and truncating to integer.
681 rt = _mm_mul_ps(r00,gbscale);
682 gbitab = _mm_cvttps_epi32(rt);
684 gbeps = _mm_frcz_ps(rt);
686 gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
688 gbitab = _mm_slli_epi32(gbitab,2);
690 Y = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,0) );
691 F = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,1) );
692 G = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,2) );
693 H = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,3) );
694 _MM_TRANSPOSE4_PS(Y,F,G,H);
695 Fp = _mm_macc_ps(gbeps,_mm_macc_ps(gbeps,H,G),F);
696 VV = _mm_macc_ps(gbeps,Fp,Y);
697 vgb = _mm_mul_ps(gbqqfactor,VV);
699 twogbeps = _mm_add_ps(gbeps,gbeps);
700 FF = _mm_macc_ps(_mm_macc_ps(twogbeps,H,G),gbeps,Fp);
701 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
702 dvdatmp = _mm_mul_ps(minushalf,_mm_macc_ps(fgb,r00,vgb));
703 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
704 /* 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. */
705 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
706 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
707 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
708 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
709 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
710 velec = _mm_mul_ps(qq00,rinv00);
711 felec = _mm_mul_ps(_mm_msub_ps(velec,rinv00,fgb),rinv00);
715 fscal = _mm_andnot_ps(dummy_mask,fscal);
717 /* Update vectorial force */
718 fix0 = _mm_macc_ps(dx00,fscal,fix0);
719 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
720 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
722 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
723 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
724 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
725 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
726 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
727 _mm_mul_ps(dx00,fscal),
728 _mm_mul_ps(dy00,fscal),
729 _mm_mul_ps(dz00,fscal));
731 /* Inner loop uses 60 flops */
734 /* End of innermost loop */
736 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
737 f+i_coord_offset,fshift+i_shift_offset);
739 dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
740 gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
742 /* Increment number of inner iterations */
743 inneriter += j_index_end - j_index_start;
745 /* Outer loop uses 7 flops */
748 /* Increment number of outer iterations */
751 /* Update outer/inner flops */
753 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*60);