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_ElecCoul_VdwLJ_GeomP1P1_VF_sse4_1_single
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: LennardJones
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_VdwLJ_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 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);
82 __m128 dummy_mask,cutoff_mask;
83 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
84 __m128 one = _mm_set1_ps(1.0);
85 __m128 two = _mm_set1_ps(2.0);
91 jindex = nlist->jindex;
93 shiftidx = nlist->shift;
95 shiftvec = fr->shift_vec[0];
96 fshift = fr->fshift[0];
97 facel = _mm_set1_ps(fr->epsfac);
98 charge = mdatoms->chargeA;
101 vdwtype = mdatoms->typeA;
103 /* Avoid stupid compiler warnings */
104 jnrA = jnrB = jnrC = jnrD = 0;
113 for(iidx=0;iidx<4*DIM;iidx++)
118 /* Start outer loop over neighborlists */
119 for(iidx=0; iidx<nri; iidx++)
121 /* Load shift vector for this list */
122 i_shift_offset = DIM*shiftidx[iidx];
124 /* Load limits for loop over neighbors */
125 j_index_start = jindex[iidx];
126 j_index_end = jindex[iidx+1];
128 /* Get outer coordinate index */
130 i_coord_offset = DIM*inr;
132 /* Load i particle coords and add shift vector */
133 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
135 fix0 = _mm_setzero_ps();
136 fiy0 = _mm_setzero_ps();
137 fiz0 = _mm_setzero_ps();
139 /* Load parameters for i particles */
140 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
141 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
143 /* Reset potential sums */
144 velecsum = _mm_setzero_ps();
145 vvdwsum = _mm_setzero_ps();
147 /* Start inner kernel loop */
148 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
151 /* Get j neighbor index, and coordinate index */
156 j_coord_offsetA = DIM*jnrA;
157 j_coord_offsetB = DIM*jnrB;
158 j_coord_offsetC = DIM*jnrC;
159 j_coord_offsetD = DIM*jnrD;
161 /* load j atom coordinates */
162 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
163 x+j_coord_offsetC,x+j_coord_offsetD,
166 /* Calculate displacement vector */
167 dx00 = _mm_sub_ps(ix0,jx0);
168 dy00 = _mm_sub_ps(iy0,jy0);
169 dz00 = _mm_sub_ps(iz0,jz0);
171 /* Calculate squared distance and things based on it */
172 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
174 rinv00 = gmx_mm_invsqrt_ps(rsq00);
176 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
178 /* Load parameters for j particles */
179 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
180 charge+jnrC+0,charge+jnrD+0);
181 vdwjidx0A = 2*vdwtype[jnrA+0];
182 vdwjidx0B = 2*vdwtype[jnrB+0];
183 vdwjidx0C = 2*vdwtype[jnrC+0];
184 vdwjidx0D = 2*vdwtype[jnrD+0];
186 /**************************
187 * CALCULATE INTERACTIONS *
188 **************************/
190 /* Compute parameters for interactions between i and j atoms */
191 qq00 = _mm_mul_ps(iq0,jq0);
192 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
193 vdwparam+vdwioffset0+vdwjidx0B,
194 vdwparam+vdwioffset0+vdwjidx0C,
195 vdwparam+vdwioffset0+vdwjidx0D,
198 /* COULOMB ELECTROSTATICS */
199 velec = _mm_mul_ps(qq00,rinv00);
200 felec = _mm_mul_ps(velec,rinvsq00);
202 /* LENNARD-JONES DISPERSION/REPULSION */
204 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
205 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
206 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
207 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
208 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
210 /* Update potential sum for this i atom from the interaction with this j atom. */
211 velecsum = _mm_add_ps(velecsum,velec);
212 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
214 fscal = _mm_add_ps(felec,fvdw);
216 /* Calculate temporary vectorial force */
217 tx = _mm_mul_ps(fscal,dx00);
218 ty = _mm_mul_ps(fscal,dy00);
219 tz = _mm_mul_ps(fscal,dz00);
221 /* Update vectorial force */
222 fix0 = _mm_add_ps(fix0,tx);
223 fiy0 = _mm_add_ps(fiy0,ty);
224 fiz0 = _mm_add_ps(fiz0,tz);
226 fjptrA = f+j_coord_offsetA;
227 fjptrB = f+j_coord_offsetB;
228 fjptrC = f+j_coord_offsetC;
229 fjptrD = f+j_coord_offsetD;
230 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
232 /* Inner loop uses 40 flops */
238 /* Get j neighbor index, and coordinate index */
239 jnrlistA = jjnr[jidx];
240 jnrlistB = jjnr[jidx+1];
241 jnrlistC = jjnr[jidx+2];
242 jnrlistD = jjnr[jidx+3];
243 /* Sign of each element will be negative for non-real atoms.
244 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
245 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
247 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
248 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
249 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
250 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
251 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
252 j_coord_offsetA = DIM*jnrA;
253 j_coord_offsetB = DIM*jnrB;
254 j_coord_offsetC = DIM*jnrC;
255 j_coord_offsetD = DIM*jnrD;
257 /* load j atom coordinates */
258 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
259 x+j_coord_offsetC,x+j_coord_offsetD,
262 /* Calculate displacement vector */
263 dx00 = _mm_sub_ps(ix0,jx0);
264 dy00 = _mm_sub_ps(iy0,jy0);
265 dz00 = _mm_sub_ps(iz0,jz0);
267 /* Calculate squared distance and things based on it */
268 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
270 rinv00 = gmx_mm_invsqrt_ps(rsq00);
272 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
274 /* Load parameters for j particles */
275 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
276 charge+jnrC+0,charge+jnrD+0);
277 vdwjidx0A = 2*vdwtype[jnrA+0];
278 vdwjidx0B = 2*vdwtype[jnrB+0];
279 vdwjidx0C = 2*vdwtype[jnrC+0];
280 vdwjidx0D = 2*vdwtype[jnrD+0];
282 /**************************
283 * CALCULATE INTERACTIONS *
284 **************************/
286 /* Compute parameters for interactions between i and j atoms */
287 qq00 = _mm_mul_ps(iq0,jq0);
288 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
289 vdwparam+vdwioffset0+vdwjidx0B,
290 vdwparam+vdwioffset0+vdwjidx0C,
291 vdwparam+vdwioffset0+vdwjidx0D,
294 /* COULOMB ELECTROSTATICS */
295 velec = _mm_mul_ps(qq00,rinv00);
296 felec = _mm_mul_ps(velec,rinvsq00);
298 /* LENNARD-JONES DISPERSION/REPULSION */
300 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
301 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
302 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
303 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
304 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
306 /* Update potential sum for this i atom from the interaction with this j atom. */
307 velec = _mm_andnot_ps(dummy_mask,velec);
308 velecsum = _mm_add_ps(velecsum,velec);
309 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
310 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
312 fscal = _mm_add_ps(felec,fvdw);
314 fscal = _mm_andnot_ps(dummy_mask,fscal);
316 /* Calculate temporary vectorial force */
317 tx = _mm_mul_ps(fscal,dx00);
318 ty = _mm_mul_ps(fscal,dy00);
319 tz = _mm_mul_ps(fscal,dz00);
321 /* Update vectorial force */
322 fix0 = _mm_add_ps(fix0,tx);
323 fiy0 = _mm_add_ps(fiy0,ty);
324 fiz0 = _mm_add_ps(fiz0,tz);
326 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
327 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
328 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
329 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
330 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
332 /* Inner loop uses 40 flops */
335 /* End of innermost loop */
337 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
338 f+i_coord_offset,fshift+i_shift_offset);
341 /* Update potential energies */
342 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
343 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
345 /* Increment number of inner iterations */
346 inneriter += j_index_end - j_index_start;
348 /* Outer loop uses 9 flops */
351 /* Increment number of outer iterations */
354 /* Update outer/inner flops */
356 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*40);
359 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_sse4_1_single
360 * Electrostatics interaction: Coulomb
361 * VdW interaction: LennardJones
362 * Geometry: Particle-Particle
363 * Calculate force/pot: Force
366 nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_sse4_1_single
367 (t_nblist * gmx_restrict nlist,
368 rvec * gmx_restrict xx,
369 rvec * gmx_restrict ff,
370 t_forcerec * gmx_restrict fr,
371 t_mdatoms * gmx_restrict mdatoms,
372 nb_kernel_data_t * gmx_restrict kernel_data,
373 t_nrnb * gmx_restrict nrnb)
375 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
376 * just 0 for non-waters.
377 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
378 * jnr indices corresponding to data put in the four positions in the SIMD register.
380 int i_shift_offset,i_coord_offset,outeriter,inneriter;
381 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
382 int jnrA,jnrB,jnrC,jnrD;
383 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
384 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
385 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
387 real *shiftvec,*fshift,*x,*f;
388 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
390 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
392 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
393 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
394 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
395 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
396 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
399 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
402 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
403 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
404 __m128 dummy_mask,cutoff_mask;
405 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
406 __m128 one = _mm_set1_ps(1.0);
407 __m128 two = _mm_set1_ps(2.0);
413 jindex = nlist->jindex;
415 shiftidx = nlist->shift;
417 shiftvec = fr->shift_vec[0];
418 fshift = fr->fshift[0];
419 facel = _mm_set1_ps(fr->epsfac);
420 charge = mdatoms->chargeA;
421 nvdwtype = fr->ntype;
423 vdwtype = mdatoms->typeA;
425 /* Avoid stupid compiler warnings */
426 jnrA = jnrB = jnrC = jnrD = 0;
435 for(iidx=0;iidx<4*DIM;iidx++)
440 /* Start outer loop over neighborlists */
441 for(iidx=0; iidx<nri; iidx++)
443 /* Load shift vector for this list */
444 i_shift_offset = DIM*shiftidx[iidx];
446 /* Load limits for loop over neighbors */
447 j_index_start = jindex[iidx];
448 j_index_end = jindex[iidx+1];
450 /* Get outer coordinate index */
452 i_coord_offset = DIM*inr;
454 /* Load i particle coords and add shift vector */
455 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
457 fix0 = _mm_setzero_ps();
458 fiy0 = _mm_setzero_ps();
459 fiz0 = _mm_setzero_ps();
461 /* Load parameters for i particles */
462 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
463 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
465 /* Start inner kernel loop */
466 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
469 /* Get j neighbor index, and coordinate index */
474 j_coord_offsetA = DIM*jnrA;
475 j_coord_offsetB = DIM*jnrB;
476 j_coord_offsetC = DIM*jnrC;
477 j_coord_offsetD = DIM*jnrD;
479 /* load j atom coordinates */
480 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
481 x+j_coord_offsetC,x+j_coord_offsetD,
484 /* Calculate displacement vector */
485 dx00 = _mm_sub_ps(ix0,jx0);
486 dy00 = _mm_sub_ps(iy0,jy0);
487 dz00 = _mm_sub_ps(iz0,jz0);
489 /* Calculate squared distance and things based on it */
490 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
492 rinv00 = gmx_mm_invsqrt_ps(rsq00);
494 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
496 /* Load parameters for j particles */
497 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
498 charge+jnrC+0,charge+jnrD+0);
499 vdwjidx0A = 2*vdwtype[jnrA+0];
500 vdwjidx0B = 2*vdwtype[jnrB+0];
501 vdwjidx0C = 2*vdwtype[jnrC+0];
502 vdwjidx0D = 2*vdwtype[jnrD+0];
504 /**************************
505 * CALCULATE INTERACTIONS *
506 **************************/
508 /* Compute parameters for interactions between i and j atoms */
509 qq00 = _mm_mul_ps(iq0,jq0);
510 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
511 vdwparam+vdwioffset0+vdwjidx0B,
512 vdwparam+vdwioffset0+vdwjidx0C,
513 vdwparam+vdwioffset0+vdwjidx0D,
516 /* COULOMB ELECTROSTATICS */
517 velec = _mm_mul_ps(qq00,rinv00);
518 felec = _mm_mul_ps(velec,rinvsq00);
520 /* LENNARD-JONES DISPERSION/REPULSION */
522 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
523 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
525 fscal = _mm_add_ps(felec,fvdw);
527 /* Calculate temporary vectorial force */
528 tx = _mm_mul_ps(fscal,dx00);
529 ty = _mm_mul_ps(fscal,dy00);
530 tz = _mm_mul_ps(fscal,dz00);
532 /* Update vectorial force */
533 fix0 = _mm_add_ps(fix0,tx);
534 fiy0 = _mm_add_ps(fiy0,ty);
535 fiz0 = _mm_add_ps(fiz0,tz);
537 fjptrA = f+j_coord_offsetA;
538 fjptrB = f+j_coord_offsetB;
539 fjptrC = f+j_coord_offsetC;
540 fjptrD = f+j_coord_offsetD;
541 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
543 /* Inner loop uses 34 flops */
549 /* Get j neighbor index, and coordinate index */
550 jnrlistA = jjnr[jidx];
551 jnrlistB = jjnr[jidx+1];
552 jnrlistC = jjnr[jidx+2];
553 jnrlistD = jjnr[jidx+3];
554 /* Sign of each element will be negative for non-real atoms.
555 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
556 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
558 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
559 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
560 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
561 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
562 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
563 j_coord_offsetA = DIM*jnrA;
564 j_coord_offsetB = DIM*jnrB;
565 j_coord_offsetC = DIM*jnrC;
566 j_coord_offsetD = DIM*jnrD;
568 /* load j atom coordinates */
569 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
570 x+j_coord_offsetC,x+j_coord_offsetD,
573 /* Calculate displacement vector */
574 dx00 = _mm_sub_ps(ix0,jx0);
575 dy00 = _mm_sub_ps(iy0,jy0);
576 dz00 = _mm_sub_ps(iz0,jz0);
578 /* Calculate squared distance and things based on it */
579 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
581 rinv00 = gmx_mm_invsqrt_ps(rsq00);
583 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
585 /* Load parameters for j particles */
586 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
587 charge+jnrC+0,charge+jnrD+0);
588 vdwjidx0A = 2*vdwtype[jnrA+0];
589 vdwjidx0B = 2*vdwtype[jnrB+0];
590 vdwjidx0C = 2*vdwtype[jnrC+0];
591 vdwjidx0D = 2*vdwtype[jnrD+0];
593 /**************************
594 * CALCULATE INTERACTIONS *
595 **************************/
597 /* Compute parameters for interactions between i and j atoms */
598 qq00 = _mm_mul_ps(iq0,jq0);
599 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
600 vdwparam+vdwioffset0+vdwjidx0B,
601 vdwparam+vdwioffset0+vdwjidx0C,
602 vdwparam+vdwioffset0+vdwjidx0D,
605 /* COULOMB ELECTROSTATICS */
606 velec = _mm_mul_ps(qq00,rinv00);
607 felec = _mm_mul_ps(velec,rinvsq00);
609 /* LENNARD-JONES DISPERSION/REPULSION */
611 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
612 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
614 fscal = _mm_add_ps(felec,fvdw);
616 fscal = _mm_andnot_ps(dummy_mask,fscal);
618 /* Calculate temporary vectorial force */
619 tx = _mm_mul_ps(fscal,dx00);
620 ty = _mm_mul_ps(fscal,dy00);
621 tz = _mm_mul_ps(fscal,dz00);
623 /* Update vectorial force */
624 fix0 = _mm_add_ps(fix0,tx);
625 fiy0 = _mm_add_ps(fiy0,ty);
626 fiz0 = _mm_add_ps(fiz0,tz);
628 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
629 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
630 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
631 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
632 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
634 /* Inner loop uses 34 flops */
637 /* End of innermost loop */
639 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
640 f+i_coord_offset,fshift+i_shift_offset);
642 /* Increment number of inner iterations */
643 inneriter += j_index_end - j_index_start;
645 /* Outer loop uses 7 flops */
648 /* Increment number of outer iterations */
651 /* Update outer/inner flops */
653 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*34);