2 * Note: this file was generated by the Gromacs sse2_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_sse2_single.h"
34 #include "kernelutil_x86_sse2_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomP1P1_VF_sse2_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: LennardJones
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEw_VdwLJ_GeomP1P1_VF_sse2_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 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
80 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
81 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
83 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
85 __m128 dummy_mask,cutoff_mask;
86 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
87 __m128 one = _mm_set1_ps(1.0);
88 __m128 two = _mm_set1_ps(2.0);
94 jindex = nlist->jindex;
96 shiftidx = nlist->shift;
98 shiftvec = fr->shift_vec[0];
99 fshift = fr->fshift[0];
100 facel = _mm_set1_ps(fr->epsfac);
101 charge = mdatoms->chargeA;
102 nvdwtype = fr->ntype;
104 vdwtype = mdatoms->typeA;
106 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
107 ewtab = fr->ic->tabq_coul_FDV0;
108 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
109 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
111 /* Avoid stupid compiler warnings */
112 jnrA = jnrB = jnrC = jnrD = 0;
121 for(iidx=0;iidx<4*DIM;iidx++)
126 /* Start outer loop over neighborlists */
127 for(iidx=0; iidx<nri; iidx++)
129 /* Load shift vector for this list */
130 i_shift_offset = DIM*shiftidx[iidx];
132 /* Load limits for loop over neighbors */
133 j_index_start = jindex[iidx];
134 j_index_end = jindex[iidx+1];
136 /* Get outer coordinate index */
138 i_coord_offset = DIM*inr;
140 /* Load i particle coords and add shift vector */
141 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
143 fix0 = _mm_setzero_ps();
144 fiy0 = _mm_setzero_ps();
145 fiz0 = _mm_setzero_ps();
147 /* Load parameters for i particles */
148 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
149 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
151 /* Reset potential sums */
152 velecsum = _mm_setzero_ps();
153 vvdwsum = _mm_setzero_ps();
155 /* Start inner kernel loop */
156 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
159 /* Get j neighbor index, and coordinate index */
164 j_coord_offsetA = DIM*jnrA;
165 j_coord_offsetB = DIM*jnrB;
166 j_coord_offsetC = DIM*jnrC;
167 j_coord_offsetD = DIM*jnrD;
169 /* load j atom coordinates */
170 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
171 x+j_coord_offsetC,x+j_coord_offsetD,
174 /* Calculate displacement vector */
175 dx00 = _mm_sub_ps(ix0,jx0);
176 dy00 = _mm_sub_ps(iy0,jy0);
177 dz00 = _mm_sub_ps(iz0,jz0);
179 /* Calculate squared distance and things based on it */
180 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
182 rinv00 = gmx_mm_invsqrt_ps(rsq00);
184 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
186 /* Load parameters for j particles */
187 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
188 charge+jnrC+0,charge+jnrD+0);
189 vdwjidx0A = 2*vdwtype[jnrA+0];
190 vdwjidx0B = 2*vdwtype[jnrB+0];
191 vdwjidx0C = 2*vdwtype[jnrC+0];
192 vdwjidx0D = 2*vdwtype[jnrD+0];
194 /**************************
195 * CALCULATE INTERACTIONS *
196 **************************/
198 r00 = _mm_mul_ps(rsq00,rinv00);
200 /* Compute parameters for interactions between i and j atoms */
201 qq00 = _mm_mul_ps(iq0,jq0);
202 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
203 vdwparam+vdwioffset0+vdwjidx0B,
204 vdwparam+vdwioffset0+vdwjidx0C,
205 vdwparam+vdwioffset0+vdwjidx0D,
208 /* EWALD ELECTROSTATICS */
210 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
211 ewrt = _mm_mul_ps(r00,ewtabscale);
212 ewitab = _mm_cvttps_epi32(ewrt);
213 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
214 ewitab = _mm_slli_epi32(ewitab,2);
215 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
216 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
217 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
218 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
219 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
220 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
221 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
222 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
223 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
225 /* LENNARD-JONES DISPERSION/REPULSION */
227 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
228 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
229 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
230 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
231 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
233 /* Update potential sum for this i atom from the interaction with this j atom. */
234 velecsum = _mm_add_ps(velecsum,velec);
235 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
237 fscal = _mm_add_ps(felec,fvdw);
239 /* Calculate temporary vectorial force */
240 tx = _mm_mul_ps(fscal,dx00);
241 ty = _mm_mul_ps(fscal,dy00);
242 tz = _mm_mul_ps(fscal,dz00);
244 /* Update vectorial force */
245 fix0 = _mm_add_ps(fix0,tx);
246 fiy0 = _mm_add_ps(fiy0,ty);
247 fiz0 = _mm_add_ps(fiz0,tz);
249 fjptrA = f+j_coord_offsetA;
250 fjptrB = f+j_coord_offsetB;
251 fjptrC = f+j_coord_offsetC;
252 fjptrD = f+j_coord_offsetD;
253 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
255 /* Inner loop uses 53 flops */
261 /* Get j neighbor index, and coordinate index */
262 jnrlistA = jjnr[jidx];
263 jnrlistB = jjnr[jidx+1];
264 jnrlistC = jjnr[jidx+2];
265 jnrlistD = jjnr[jidx+3];
266 /* Sign of each element will be negative for non-real atoms.
267 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
268 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
270 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
271 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
272 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
273 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
274 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
275 j_coord_offsetA = DIM*jnrA;
276 j_coord_offsetB = DIM*jnrB;
277 j_coord_offsetC = DIM*jnrC;
278 j_coord_offsetD = DIM*jnrD;
280 /* load j atom coordinates */
281 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
282 x+j_coord_offsetC,x+j_coord_offsetD,
285 /* Calculate displacement vector */
286 dx00 = _mm_sub_ps(ix0,jx0);
287 dy00 = _mm_sub_ps(iy0,jy0);
288 dz00 = _mm_sub_ps(iz0,jz0);
290 /* Calculate squared distance and things based on it */
291 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
293 rinv00 = gmx_mm_invsqrt_ps(rsq00);
295 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
297 /* Load parameters for j particles */
298 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
299 charge+jnrC+0,charge+jnrD+0);
300 vdwjidx0A = 2*vdwtype[jnrA+0];
301 vdwjidx0B = 2*vdwtype[jnrB+0];
302 vdwjidx0C = 2*vdwtype[jnrC+0];
303 vdwjidx0D = 2*vdwtype[jnrD+0];
305 /**************************
306 * CALCULATE INTERACTIONS *
307 **************************/
309 r00 = _mm_mul_ps(rsq00,rinv00);
310 r00 = _mm_andnot_ps(dummy_mask,r00);
312 /* Compute parameters for interactions between i and j atoms */
313 qq00 = _mm_mul_ps(iq0,jq0);
314 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
315 vdwparam+vdwioffset0+vdwjidx0B,
316 vdwparam+vdwioffset0+vdwjidx0C,
317 vdwparam+vdwioffset0+vdwjidx0D,
320 /* EWALD ELECTROSTATICS */
322 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
323 ewrt = _mm_mul_ps(r00,ewtabscale);
324 ewitab = _mm_cvttps_epi32(ewrt);
325 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
326 ewitab = _mm_slli_epi32(ewitab,2);
327 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
328 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
329 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
330 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
331 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
332 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
333 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
334 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
335 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
337 /* LENNARD-JONES DISPERSION/REPULSION */
339 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
340 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
341 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
342 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
343 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
345 /* Update potential sum for this i atom from the interaction with this j atom. */
346 velec = _mm_andnot_ps(dummy_mask,velec);
347 velecsum = _mm_add_ps(velecsum,velec);
348 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
349 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
351 fscal = _mm_add_ps(felec,fvdw);
353 fscal = _mm_andnot_ps(dummy_mask,fscal);
355 /* Calculate temporary vectorial force */
356 tx = _mm_mul_ps(fscal,dx00);
357 ty = _mm_mul_ps(fscal,dy00);
358 tz = _mm_mul_ps(fscal,dz00);
360 /* Update vectorial force */
361 fix0 = _mm_add_ps(fix0,tx);
362 fiy0 = _mm_add_ps(fiy0,ty);
363 fiz0 = _mm_add_ps(fiz0,tz);
365 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
366 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
367 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
368 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
369 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
371 /* Inner loop uses 54 flops */
374 /* End of innermost loop */
376 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
377 f+i_coord_offset,fshift+i_shift_offset);
380 /* Update potential energies */
381 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
382 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
384 /* Increment number of inner iterations */
385 inneriter += j_index_end - j_index_start;
387 /* Outer loop uses 9 flops */
390 /* Increment number of outer iterations */
393 /* Update outer/inner flops */
395 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*54);
398 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_sse2_single
399 * Electrostatics interaction: Ewald
400 * VdW interaction: LennardJones
401 * Geometry: Particle-Particle
402 * Calculate force/pot: Force
405 nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_sse2_single
406 (t_nblist * gmx_restrict nlist,
407 rvec * gmx_restrict xx,
408 rvec * gmx_restrict ff,
409 t_forcerec * gmx_restrict fr,
410 t_mdatoms * gmx_restrict mdatoms,
411 nb_kernel_data_t * gmx_restrict kernel_data,
412 t_nrnb * gmx_restrict nrnb)
414 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
415 * just 0 for non-waters.
416 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
417 * jnr indices corresponding to data put in the four positions in the SIMD register.
419 int i_shift_offset,i_coord_offset,outeriter,inneriter;
420 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
421 int jnrA,jnrB,jnrC,jnrD;
422 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
423 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
424 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
426 real *shiftvec,*fshift,*x,*f;
427 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
429 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
431 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
432 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
433 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
434 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
435 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
438 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
441 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
442 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
444 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
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;
463 nvdwtype = fr->ntype;
465 vdwtype = mdatoms->typeA;
467 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
468 ewtab = fr->ic->tabq_coul_F;
469 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
470 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
472 /* Avoid stupid compiler warnings */
473 jnrA = jnrB = jnrC = jnrD = 0;
482 for(iidx=0;iidx<4*DIM;iidx++)
487 /* Start outer loop over neighborlists */
488 for(iidx=0; iidx<nri; iidx++)
490 /* Load shift vector for this list */
491 i_shift_offset = DIM*shiftidx[iidx];
493 /* Load limits for loop over neighbors */
494 j_index_start = jindex[iidx];
495 j_index_end = jindex[iidx+1];
497 /* Get outer coordinate index */
499 i_coord_offset = DIM*inr;
501 /* Load i particle coords and add shift vector */
502 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
504 fix0 = _mm_setzero_ps();
505 fiy0 = _mm_setzero_ps();
506 fiz0 = _mm_setzero_ps();
508 /* Load parameters for i particles */
509 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
510 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
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 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
543 /* Load parameters for j particles */
544 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
545 charge+jnrC+0,charge+jnrD+0);
546 vdwjidx0A = 2*vdwtype[jnrA+0];
547 vdwjidx0B = 2*vdwtype[jnrB+0];
548 vdwjidx0C = 2*vdwtype[jnrC+0];
549 vdwjidx0D = 2*vdwtype[jnrD+0];
551 /**************************
552 * CALCULATE INTERACTIONS *
553 **************************/
555 r00 = _mm_mul_ps(rsq00,rinv00);
557 /* Compute parameters for interactions between i and j atoms */
558 qq00 = _mm_mul_ps(iq0,jq0);
559 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
560 vdwparam+vdwioffset0+vdwjidx0B,
561 vdwparam+vdwioffset0+vdwjidx0C,
562 vdwparam+vdwioffset0+vdwjidx0D,
565 /* EWALD ELECTROSTATICS */
567 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
568 ewrt = _mm_mul_ps(r00,ewtabscale);
569 ewitab = _mm_cvttps_epi32(ewrt);
570 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
571 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
572 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
574 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
575 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
577 /* LENNARD-JONES DISPERSION/REPULSION */
579 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
580 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
582 fscal = _mm_add_ps(felec,fvdw);
584 /* Calculate temporary vectorial force */
585 tx = _mm_mul_ps(fscal,dx00);
586 ty = _mm_mul_ps(fscal,dy00);
587 tz = _mm_mul_ps(fscal,dz00);
589 /* Update vectorial force */
590 fix0 = _mm_add_ps(fix0,tx);
591 fiy0 = _mm_add_ps(fiy0,ty);
592 fiz0 = _mm_add_ps(fiz0,tz);
594 fjptrA = f+j_coord_offsetA;
595 fjptrB = f+j_coord_offsetB;
596 fjptrC = f+j_coord_offsetC;
597 fjptrD = f+j_coord_offsetD;
598 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
600 /* Inner loop uses 43 flops */
606 /* Get j neighbor index, and coordinate index */
607 jnrlistA = jjnr[jidx];
608 jnrlistB = jjnr[jidx+1];
609 jnrlistC = jjnr[jidx+2];
610 jnrlistD = jjnr[jidx+3];
611 /* Sign of each element will be negative for non-real atoms.
612 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
613 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
615 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
616 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
617 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
618 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
619 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
620 j_coord_offsetA = DIM*jnrA;
621 j_coord_offsetB = DIM*jnrB;
622 j_coord_offsetC = DIM*jnrC;
623 j_coord_offsetD = DIM*jnrD;
625 /* load j atom coordinates */
626 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
627 x+j_coord_offsetC,x+j_coord_offsetD,
630 /* Calculate displacement vector */
631 dx00 = _mm_sub_ps(ix0,jx0);
632 dy00 = _mm_sub_ps(iy0,jy0);
633 dz00 = _mm_sub_ps(iz0,jz0);
635 /* Calculate squared distance and things based on it */
636 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
638 rinv00 = gmx_mm_invsqrt_ps(rsq00);
640 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
642 /* Load parameters for j particles */
643 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
644 charge+jnrC+0,charge+jnrD+0);
645 vdwjidx0A = 2*vdwtype[jnrA+0];
646 vdwjidx0B = 2*vdwtype[jnrB+0];
647 vdwjidx0C = 2*vdwtype[jnrC+0];
648 vdwjidx0D = 2*vdwtype[jnrD+0];
650 /**************************
651 * CALCULATE INTERACTIONS *
652 **************************/
654 r00 = _mm_mul_ps(rsq00,rinv00);
655 r00 = _mm_andnot_ps(dummy_mask,r00);
657 /* Compute parameters for interactions between i and j atoms */
658 qq00 = _mm_mul_ps(iq0,jq0);
659 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
660 vdwparam+vdwioffset0+vdwjidx0B,
661 vdwparam+vdwioffset0+vdwjidx0C,
662 vdwparam+vdwioffset0+vdwjidx0D,
665 /* EWALD ELECTROSTATICS */
667 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
668 ewrt = _mm_mul_ps(r00,ewtabscale);
669 ewitab = _mm_cvttps_epi32(ewrt);
670 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
671 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
672 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
674 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
675 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
677 /* LENNARD-JONES DISPERSION/REPULSION */
679 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
680 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
682 fscal = _mm_add_ps(felec,fvdw);
684 fscal = _mm_andnot_ps(dummy_mask,fscal);
686 /* Calculate temporary vectorial force */
687 tx = _mm_mul_ps(fscal,dx00);
688 ty = _mm_mul_ps(fscal,dy00);
689 tz = _mm_mul_ps(fscal,dz00);
691 /* Update vectorial force */
692 fix0 = _mm_add_ps(fix0,tx);
693 fiy0 = _mm_add_ps(fiy0,ty);
694 fiz0 = _mm_add_ps(fiz0,tz);
696 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
697 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
698 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
699 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
700 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
702 /* Inner loop uses 44 flops */
705 /* End of innermost loop */
707 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
708 f+i_coord_offset,fshift+i_shift_offset);
710 /* Increment number of inner iterations */
711 inneriter += j_index_end - j_index_start;
713 /* Outer loop uses 7 flops */
716 /* Increment number of outer iterations */
719 /* Update outer/inner flops */
721 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*44);