2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
36 * Note: this file was generated by the GROMACS sse2_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_sse2_single.h"
48 #include "kernelutil_x86_sse2_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomP1P1_VF_sse2_single
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: None
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwNone_GeomP1P1_VF_sse2_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;
90 __m128 dummy_mask,cutoff_mask;
91 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
92 __m128 one = _mm_set1_ps(1.0);
93 __m128 two = _mm_set1_ps(2.0);
99 jindex = nlist->jindex;
101 shiftidx = nlist->shift;
103 shiftvec = fr->shift_vec[0];
104 fshift = fr->fshift[0];
105 facel = _mm_set1_ps(fr->epsfac);
106 charge = mdatoms->chargeA;
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));
147 /* Reset potential sums */
148 velecsum = _mm_setzero_ps();
150 /* Start inner kernel loop */
151 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
154 /* Get j neighbor index, and coordinate index */
159 j_coord_offsetA = DIM*jnrA;
160 j_coord_offsetB = DIM*jnrB;
161 j_coord_offsetC = DIM*jnrC;
162 j_coord_offsetD = DIM*jnrD;
164 /* load j atom coordinates */
165 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
166 x+j_coord_offsetC,x+j_coord_offsetD,
169 /* Calculate displacement vector */
170 dx00 = _mm_sub_ps(ix0,jx0);
171 dy00 = _mm_sub_ps(iy0,jy0);
172 dz00 = _mm_sub_ps(iz0,jz0);
174 /* Calculate squared distance and things based on it */
175 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
177 rinv00 = gmx_mm_invsqrt_ps(rsq00);
179 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
181 /* Load parameters for j particles */
182 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
183 charge+jnrC+0,charge+jnrD+0);
185 /**************************
186 * CALCULATE INTERACTIONS *
187 **************************/
189 /* Compute parameters for interactions between i and j atoms */
190 qq00 = _mm_mul_ps(iq0,jq0);
192 /* COULOMB ELECTROSTATICS */
193 velec = _mm_mul_ps(qq00,rinv00);
194 felec = _mm_mul_ps(velec,rinvsq00);
196 /* Update potential sum for this i atom from the interaction with this j atom. */
197 velecsum = _mm_add_ps(velecsum,velec);
201 /* Calculate temporary vectorial force */
202 tx = _mm_mul_ps(fscal,dx00);
203 ty = _mm_mul_ps(fscal,dy00);
204 tz = _mm_mul_ps(fscal,dz00);
206 /* Update vectorial force */
207 fix0 = _mm_add_ps(fix0,tx);
208 fiy0 = _mm_add_ps(fiy0,ty);
209 fiz0 = _mm_add_ps(fiz0,tz);
211 fjptrA = f+j_coord_offsetA;
212 fjptrB = f+j_coord_offsetB;
213 fjptrC = f+j_coord_offsetC;
214 fjptrD = f+j_coord_offsetD;
215 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
217 /* Inner loop uses 28 flops */
223 /* Get j neighbor index, and coordinate index */
224 jnrlistA = jjnr[jidx];
225 jnrlistB = jjnr[jidx+1];
226 jnrlistC = jjnr[jidx+2];
227 jnrlistD = jjnr[jidx+3];
228 /* Sign of each element will be negative for non-real atoms.
229 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
230 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
232 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
233 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
234 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
235 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
236 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
237 j_coord_offsetA = DIM*jnrA;
238 j_coord_offsetB = DIM*jnrB;
239 j_coord_offsetC = DIM*jnrC;
240 j_coord_offsetD = DIM*jnrD;
242 /* load j atom coordinates */
243 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
244 x+j_coord_offsetC,x+j_coord_offsetD,
247 /* Calculate displacement vector */
248 dx00 = _mm_sub_ps(ix0,jx0);
249 dy00 = _mm_sub_ps(iy0,jy0);
250 dz00 = _mm_sub_ps(iz0,jz0);
252 /* Calculate squared distance and things based on it */
253 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
255 rinv00 = gmx_mm_invsqrt_ps(rsq00);
257 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
259 /* Load parameters for j particles */
260 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
261 charge+jnrC+0,charge+jnrD+0);
263 /**************************
264 * CALCULATE INTERACTIONS *
265 **************************/
267 /* Compute parameters for interactions between i and j atoms */
268 qq00 = _mm_mul_ps(iq0,jq0);
270 /* COULOMB ELECTROSTATICS */
271 velec = _mm_mul_ps(qq00,rinv00);
272 felec = _mm_mul_ps(velec,rinvsq00);
274 /* Update potential sum for this i atom from the interaction with this j atom. */
275 velec = _mm_andnot_ps(dummy_mask,velec);
276 velecsum = _mm_add_ps(velecsum,velec);
280 fscal = _mm_andnot_ps(dummy_mask,fscal);
282 /* Calculate temporary vectorial force */
283 tx = _mm_mul_ps(fscal,dx00);
284 ty = _mm_mul_ps(fscal,dy00);
285 tz = _mm_mul_ps(fscal,dz00);
287 /* Update vectorial force */
288 fix0 = _mm_add_ps(fix0,tx);
289 fiy0 = _mm_add_ps(fiy0,ty);
290 fiz0 = _mm_add_ps(fiz0,tz);
292 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
293 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
294 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
295 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
296 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
298 /* Inner loop uses 28 flops */
301 /* End of innermost loop */
303 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
304 f+i_coord_offset,fshift+i_shift_offset);
307 /* Update potential energies */
308 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
310 /* Increment number of inner iterations */
311 inneriter += j_index_end - j_index_start;
313 /* Outer loop uses 8 flops */
316 /* Increment number of outer iterations */
319 /* Update outer/inner flops */
321 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*28);
324 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomP1P1_F_sse2_single
325 * Electrostatics interaction: Coulomb
326 * VdW interaction: None
327 * Geometry: Particle-Particle
328 * Calculate force/pot: Force
331 nb_kernel_ElecCoul_VdwNone_GeomP1P1_F_sse2_single
332 (t_nblist * gmx_restrict nlist,
333 rvec * gmx_restrict xx,
334 rvec * gmx_restrict ff,
335 t_forcerec * gmx_restrict fr,
336 t_mdatoms * gmx_restrict mdatoms,
337 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
338 t_nrnb * gmx_restrict nrnb)
340 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
341 * just 0 for non-waters.
342 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
343 * jnr indices corresponding to data put in the four positions in the SIMD register.
345 int i_shift_offset,i_coord_offset,outeriter,inneriter;
346 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
347 int jnrA,jnrB,jnrC,jnrD;
348 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
349 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
350 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
352 real *shiftvec,*fshift,*x,*f;
353 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
355 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
357 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
358 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
359 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
360 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
361 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
363 __m128 dummy_mask,cutoff_mask;
364 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
365 __m128 one = _mm_set1_ps(1.0);
366 __m128 two = _mm_set1_ps(2.0);
372 jindex = nlist->jindex;
374 shiftidx = nlist->shift;
376 shiftvec = fr->shift_vec[0];
377 fshift = fr->fshift[0];
378 facel = _mm_set1_ps(fr->epsfac);
379 charge = mdatoms->chargeA;
381 /* Avoid stupid compiler warnings */
382 jnrA = jnrB = jnrC = jnrD = 0;
391 for(iidx=0;iidx<4*DIM;iidx++)
396 /* Start outer loop over neighborlists */
397 for(iidx=0; iidx<nri; iidx++)
399 /* Load shift vector for this list */
400 i_shift_offset = DIM*shiftidx[iidx];
402 /* Load limits for loop over neighbors */
403 j_index_start = jindex[iidx];
404 j_index_end = jindex[iidx+1];
406 /* Get outer coordinate index */
408 i_coord_offset = DIM*inr;
410 /* Load i particle coords and add shift vector */
411 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
413 fix0 = _mm_setzero_ps();
414 fiy0 = _mm_setzero_ps();
415 fiz0 = _mm_setzero_ps();
417 /* Load parameters for i particles */
418 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
420 /* Start inner kernel loop */
421 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
424 /* Get j neighbor index, and coordinate index */
429 j_coord_offsetA = DIM*jnrA;
430 j_coord_offsetB = DIM*jnrB;
431 j_coord_offsetC = DIM*jnrC;
432 j_coord_offsetD = DIM*jnrD;
434 /* load j atom coordinates */
435 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
436 x+j_coord_offsetC,x+j_coord_offsetD,
439 /* Calculate displacement vector */
440 dx00 = _mm_sub_ps(ix0,jx0);
441 dy00 = _mm_sub_ps(iy0,jy0);
442 dz00 = _mm_sub_ps(iz0,jz0);
444 /* Calculate squared distance and things based on it */
445 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
447 rinv00 = gmx_mm_invsqrt_ps(rsq00);
449 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
451 /* Load parameters for j particles */
452 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
453 charge+jnrC+0,charge+jnrD+0);
455 /**************************
456 * CALCULATE INTERACTIONS *
457 **************************/
459 /* Compute parameters for interactions between i and j atoms */
460 qq00 = _mm_mul_ps(iq0,jq0);
462 /* COULOMB ELECTROSTATICS */
463 velec = _mm_mul_ps(qq00,rinv00);
464 felec = _mm_mul_ps(velec,rinvsq00);
468 /* Calculate temporary vectorial force */
469 tx = _mm_mul_ps(fscal,dx00);
470 ty = _mm_mul_ps(fscal,dy00);
471 tz = _mm_mul_ps(fscal,dz00);
473 /* Update vectorial force */
474 fix0 = _mm_add_ps(fix0,tx);
475 fiy0 = _mm_add_ps(fiy0,ty);
476 fiz0 = _mm_add_ps(fiz0,tz);
478 fjptrA = f+j_coord_offsetA;
479 fjptrB = f+j_coord_offsetB;
480 fjptrC = f+j_coord_offsetC;
481 fjptrD = f+j_coord_offsetD;
482 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
484 /* Inner loop uses 27 flops */
490 /* Get j neighbor index, and coordinate index */
491 jnrlistA = jjnr[jidx];
492 jnrlistB = jjnr[jidx+1];
493 jnrlistC = jjnr[jidx+2];
494 jnrlistD = jjnr[jidx+3];
495 /* Sign of each element will be negative for non-real atoms.
496 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
497 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
499 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
500 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
501 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
502 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
503 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
504 j_coord_offsetA = DIM*jnrA;
505 j_coord_offsetB = DIM*jnrB;
506 j_coord_offsetC = DIM*jnrC;
507 j_coord_offsetD = DIM*jnrD;
509 /* load j atom coordinates */
510 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
511 x+j_coord_offsetC,x+j_coord_offsetD,
514 /* Calculate displacement vector */
515 dx00 = _mm_sub_ps(ix0,jx0);
516 dy00 = _mm_sub_ps(iy0,jy0);
517 dz00 = _mm_sub_ps(iz0,jz0);
519 /* Calculate squared distance and things based on it */
520 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
522 rinv00 = gmx_mm_invsqrt_ps(rsq00);
524 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
526 /* Load parameters for j particles */
527 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
528 charge+jnrC+0,charge+jnrD+0);
530 /**************************
531 * CALCULATE INTERACTIONS *
532 **************************/
534 /* Compute parameters for interactions between i and j atoms */
535 qq00 = _mm_mul_ps(iq0,jq0);
537 /* COULOMB ELECTROSTATICS */
538 velec = _mm_mul_ps(qq00,rinv00);
539 felec = _mm_mul_ps(velec,rinvsq00);
543 fscal = _mm_andnot_ps(dummy_mask,fscal);
545 /* Calculate temporary vectorial force */
546 tx = _mm_mul_ps(fscal,dx00);
547 ty = _mm_mul_ps(fscal,dy00);
548 tz = _mm_mul_ps(fscal,dz00);
550 /* Update vectorial force */
551 fix0 = _mm_add_ps(fix0,tx);
552 fiy0 = _mm_add_ps(fiy0,ty);
553 fiz0 = _mm_add_ps(fiz0,tz);
555 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
556 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
557 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
558 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
559 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
561 /* Inner loop uses 27 flops */
564 /* End of innermost loop */
566 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
567 f+i_coord_offset,fshift+i_shift_offset);
569 /* Increment number of inner iterations */
570 inneriter += j_index_end - j_index_start;
572 /* Outer loop uses 7 flops */
575 /* Increment number of outer iterations */
578 /* Update outer/inner flops */
580 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*27);