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_ElecRF_VdwLJ_GeomP1P1_VF_sse2_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRF_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 j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
62 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
63 real shX,shY,shZ,rcutoff_scalar;
64 real *shiftvec,*fshift,*x,*f;
65 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
67 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
68 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
69 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
70 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
71 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
74 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
77 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
78 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
79 __m128 dummy_mask,cutoff_mask;
80 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
81 __m128 one = _mm_set1_ps(1.0);
82 __m128 two = _mm_set1_ps(2.0);
88 jindex = nlist->jindex;
90 shiftidx = nlist->shift;
92 shiftvec = fr->shift_vec[0];
93 fshift = fr->fshift[0];
94 facel = _mm_set1_ps(fr->epsfac);
95 charge = mdatoms->chargeA;
96 krf = _mm_set1_ps(fr->ic->k_rf);
97 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
98 crf = _mm_set1_ps(fr->ic->c_rf);
101 vdwtype = mdatoms->typeA;
103 /* Avoid stupid compiler warnings */
104 jnrA = jnrB = jnrC = jnrD = 0;
113 /* Start outer loop over neighborlists */
114 for(iidx=0; iidx<nri; iidx++)
116 /* Load shift vector for this list */
117 i_shift_offset = DIM*shiftidx[iidx];
118 shX = shiftvec[i_shift_offset+XX];
119 shY = shiftvec[i_shift_offset+YY];
120 shZ = shiftvec[i_shift_offset+ZZ];
122 /* Load limits for loop over neighbors */
123 j_index_start = jindex[iidx];
124 j_index_end = jindex[iidx+1];
126 /* Get outer coordinate index */
128 i_coord_offset = DIM*inr;
130 /* Load i particle coords and add shift vector */
131 ix0 = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
132 iy0 = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
133 iz0 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
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 */
157 j_coord_offsetA = DIM*jnrA;
158 j_coord_offsetB = DIM*jnrB;
159 j_coord_offsetC = DIM*jnrC;
160 j_coord_offsetD = DIM*jnrD;
162 /* load j atom coordinates */
163 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
164 x+j_coord_offsetC,x+j_coord_offsetD,
167 /* Calculate displacement vector */
168 dx00 = _mm_sub_ps(ix0,jx0);
169 dy00 = _mm_sub_ps(iy0,jy0);
170 dz00 = _mm_sub_ps(iz0,jz0);
172 /* Calculate squared distance and things based on it */
173 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
175 rinv00 = gmx_mm_invsqrt_ps(rsq00);
177 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
179 /* Load parameters for j particles */
180 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
181 charge+jnrC+0,charge+jnrD+0);
182 vdwjidx0A = 2*vdwtype[jnrA+0];
183 vdwjidx0B = 2*vdwtype[jnrB+0];
184 vdwjidx0C = 2*vdwtype[jnrC+0];
185 vdwjidx0D = 2*vdwtype[jnrD+0];
187 /**************************
188 * CALCULATE INTERACTIONS *
189 **************************/
191 /* Compute parameters for interactions between i and j atoms */
192 qq00 = _mm_mul_ps(iq0,jq0);
193 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
194 vdwparam+vdwioffset0+vdwjidx0B,
195 vdwparam+vdwioffset0+vdwjidx0C,
196 vdwparam+vdwioffset0+vdwjidx0D,
199 /* REACTION-FIELD ELECTROSTATICS */
200 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
201 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
203 /* LENNARD-JONES DISPERSION/REPULSION */
205 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
206 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
207 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
208 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
209 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
211 /* Update potential sum for this i atom from the interaction with this j atom. */
212 velecsum = _mm_add_ps(velecsum,velec);
213 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
215 fscal = _mm_add_ps(felec,fvdw);
217 /* Calculate temporary vectorial force */
218 tx = _mm_mul_ps(fscal,dx00);
219 ty = _mm_mul_ps(fscal,dy00);
220 tz = _mm_mul_ps(fscal,dz00);
222 /* Update vectorial force */
223 fix0 = _mm_add_ps(fix0,tx);
224 fiy0 = _mm_add_ps(fiy0,ty);
225 fiz0 = _mm_add_ps(fiz0,tz);
227 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
228 f+j_coord_offsetC,f+j_coord_offsetD,
231 /* Inner loop uses 44 flops */
237 /* Get j neighbor index, and coordinate index */
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 = (jnrA>=0) ? jnrA : 0;
249 jnrB = (jnrB>=0) ? jnrB : 0;
250 jnrC = (jnrC>=0) ? jnrC : 0;
251 jnrD = (jnrD>=0) ? jnrD : 0;
253 j_coord_offsetA = DIM*jnrA;
254 j_coord_offsetB = DIM*jnrB;
255 j_coord_offsetC = DIM*jnrC;
256 j_coord_offsetD = DIM*jnrD;
258 /* load j atom coordinates */
259 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
260 x+j_coord_offsetC,x+j_coord_offsetD,
263 /* Calculate displacement vector */
264 dx00 = _mm_sub_ps(ix0,jx0);
265 dy00 = _mm_sub_ps(iy0,jy0);
266 dz00 = _mm_sub_ps(iz0,jz0);
268 /* Calculate squared distance and things based on it */
269 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
271 rinv00 = gmx_mm_invsqrt_ps(rsq00);
273 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
275 /* Load parameters for j particles */
276 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
277 charge+jnrC+0,charge+jnrD+0);
278 vdwjidx0A = 2*vdwtype[jnrA+0];
279 vdwjidx0B = 2*vdwtype[jnrB+0];
280 vdwjidx0C = 2*vdwtype[jnrC+0];
281 vdwjidx0D = 2*vdwtype[jnrD+0];
283 /**************************
284 * CALCULATE INTERACTIONS *
285 **************************/
287 /* Compute parameters for interactions between i and j atoms */
288 qq00 = _mm_mul_ps(iq0,jq0);
289 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
290 vdwparam+vdwioffset0+vdwjidx0B,
291 vdwparam+vdwioffset0+vdwjidx0C,
292 vdwparam+vdwioffset0+vdwjidx0D,
295 /* REACTION-FIELD ELECTROSTATICS */
296 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
297 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
299 /* LENNARD-JONES DISPERSION/REPULSION */
301 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
302 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
303 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
304 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
305 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
307 /* Update potential sum for this i atom from the interaction with this j atom. */
308 velec = _mm_andnot_ps(dummy_mask,velec);
309 velecsum = _mm_add_ps(velecsum,velec);
310 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
311 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
313 fscal = _mm_add_ps(felec,fvdw);
315 fscal = _mm_andnot_ps(dummy_mask,fscal);
317 /* Calculate temporary vectorial force */
318 tx = _mm_mul_ps(fscal,dx00);
319 ty = _mm_mul_ps(fscal,dy00);
320 tz = _mm_mul_ps(fscal,dz00);
322 /* Update vectorial force */
323 fix0 = _mm_add_ps(fix0,tx);
324 fiy0 = _mm_add_ps(fiy0,ty);
325 fiz0 = _mm_add_ps(fiz0,tz);
327 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
328 f+j_coord_offsetC,f+j_coord_offsetD,
331 /* Inner loop uses 44 flops */
334 /* End of innermost loop */
336 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
337 f+i_coord_offset,fshift+i_shift_offset);
340 /* Update potential energies */
341 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
342 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
344 /* Increment number of inner iterations */
345 inneriter += j_index_end - j_index_start;
347 /* Outer loop uses 12 flops */
350 /* Increment number of outer iterations */
353 /* Update outer/inner flops */
355 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*12 + inneriter*44);
358 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_sse2_single
359 * Electrostatics interaction: ReactionField
360 * VdW interaction: LennardJones
361 * Geometry: Particle-Particle
362 * Calculate force/pot: Force
365 nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_sse2_single
366 (t_nblist * gmx_restrict nlist,
367 rvec * gmx_restrict xx,
368 rvec * gmx_restrict ff,
369 t_forcerec * gmx_restrict fr,
370 t_mdatoms * gmx_restrict mdatoms,
371 nb_kernel_data_t * gmx_restrict kernel_data,
372 t_nrnb * gmx_restrict nrnb)
374 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
375 * just 0 for non-waters.
376 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
377 * jnr indices corresponding to data put in the four positions in the SIMD register.
379 int i_shift_offset,i_coord_offset,outeriter,inneriter;
380 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
381 int jnrA,jnrB,jnrC,jnrD;
382 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
383 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
384 real shX,shY,shZ,rcutoff_scalar;
385 real *shiftvec,*fshift,*x,*f;
386 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
388 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
389 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
390 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
391 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
392 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
395 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
398 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
399 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
400 __m128 dummy_mask,cutoff_mask;
401 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
402 __m128 one = _mm_set1_ps(1.0);
403 __m128 two = _mm_set1_ps(2.0);
409 jindex = nlist->jindex;
411 shiftidx = nlist->shift;
413 shiftvec = fr->shift_vec[0];
414 fshift = fr->fshift[0];
415 facel = _mm_set1_ps(fr->epsfac);
416 charge = mdatoms->chargeA;
417 krf = _mm_set1_ps(fr->ic->k_rf);
418 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
419 crf = _mm_set1_ps(fr->ic->c_rf);
420 nvdwtype = fr->ntype;
422 vdwtype = mdatoms->typeA;
424 /* Avoid stupid compiler warnings */
425 jnrA = jnrB = jnrC = jnrD = 0;
434 /* Start outer loop over neighborlists */
435 for(iidx=0; iidx<nri; iidx++)
437 /* Load shift vector for this list */
438 i_shift_offset = DIM*shiftidx[iidx];
439 shX = shiftvec[i_shift_offset+XX];
440 shY = shiftvec[i_shift_offset+YY];
441 shZ = shiftvec[i_shift_offset+ZZ];
443 /* Load limits for loop over neighbors */
444 j_index_start = jindex[iidx];
445 j_index_end = jindex[iidx+1];
447 /* Get outer coordinate index */
449 i_coord_offset = DIM*inr;
451 /* Load i particle coords and add shift vector */
452 ix0 = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
453 iy0 = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
454 iz0 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
456 fix0 = _mm_setzero_ps();
457 fiy0 = _mm_setzero_ps();
458 fiz0 = _mm_setzero_ps();
460 /* Load parameters for i particles */
461 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
462 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
464 /* Start inner kernel loop */
465 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
468 /* 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 /* REACTION-FIELD ELECTROSTATICS */
517 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
519 /* LENNARD-JONES DISPERSION/REPULSION */
521 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
522 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
524 fscal = _mm_add_ps(felec,fvdw);
526 /* Calculate temporary vectorial force */
527 tx = _mm_mul_ps(fscal,dx00);
528 ty = _mm_mul_ps(fscal,dy00);
529 tz = _mm_mul_ps(fscal,dz00);
531 /* Update vectorial force */
532 fix0 = _mm_add_ps(fix0,tx);
533 fiy0 = _mm_add_ps(fiy0,ty);
534 fiz0 = _mm_add_ps(fiz0,tz);
536 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
537 f+j_coord_offsetC,f+j_coord_offsetD,
540 /* Inner loop uses 34 flops */
546 /* Get j neighbor index, and coordinate index */
552 /* Sign of each element will be negative for non-real atoms.
553 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
554 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
556 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
557 jnrA = (jnrA>=0) ? jnrA : 0;
558 jnrB = (jnrB>=0) ? jnrB : 0;
559 jnrC = (jnrC>=0) ? jnrC : 0;
560 jnrD = (jnrD>=0) ? jnrD : 0;
562 j_coord_offsetA = DIM*jnrA;
563 j_coord_offsetB = DIM*jnrB;
564 j_coord_offsetC = DIM*jnrC;
565 j_coord_offsetD = DIM*jnrD;
567 /* load j atom coordinates */
568 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
569 x+j_coord_offsetC,x+j_coord_offsetD,
572 /* Calculate displacement vector */
573 dx00 = _mm_sub_ps(ix0,jx0);
574 dy00 = _mm_sub_ps(iy0,jy0);
575 dz00 = _mm_sub_ps(iz0,jz0);
577 /* Calculate squared distance and things based on it */
578 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
580 rinv00 = gmx_mm_invsqrt_ps(rsq00);
582 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
584 /* Load parameters for j particles */
585 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
586 charge+jnrC+0,charge+jnrD+0);
587 vdwjidx0A = 2*vdwtype[jnrA+0];
588 vdwjidx0B = 2*vdwtype[jnrB+0];
589 vdwjidx0C = 2*vdwtype[jnrC+0];
590 vdwjidx0D = 2*vdwtype[jnrD+0];
592 /**************************
593 * CALCULATE INTERACTIONS *
594 **************************/
596 /* Compute parameters for interactions between i and j atoms */
597 qq00 = _mm_mul_ps(iq0,jq0);
598 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
599 vdwparam+vdwioffset0+vdwjidx0B,
600 vdwparam+vdwioffset0+vdwjidx0C,
601 vdwparam+vdwioffset0+vdwjidx0D,
604 /* REACTION-FIELD ELECTROSTATICS */
605 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
607 /* LENNARD-JONES DISPERSION/REPULSION */
609 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
610 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
612 fscal = _mm_add_ps(felec,fvdw);
614 fscal = _mm_andnot_ps(dummy_mask,fscal);
616 /* Calculate temporary vectorial force */
617 tx = _mm_mul_ps(fscal,dx00);
618 ty = _mm_mul_ps(fscal,dy00);
619 tz = _mm_mul_ps(fscal,dz00);
621 /* Update vectorial force */
622 fix0 = _mm_add_ps(fix0,tx);
623 fiy0 = _mm_add_ps(fiy0,ty);
624 fiz0 = _mm_add_ps(fiz0,tz);
626 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
627 f+j_coord_offsetC,f+j_coord_offsetD,
630 /* Inner loop uses 34 flops */
633 /* End of innermost loop */
635 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
636 f+i_coord_offset,fshift+i_shift_offset);
638 /* Increment number of inner iterations */
639 inneriter += j_index_end - j_index_start;
641 /* Outer loop uses 10 flops */
644 /* Increment number of outer iterations */
647 /* Update outer/inner flops */
649 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*10 + inneriter*34);