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_ElecCoul_VdwLJ_GeomW4W4_VF_sse2_single
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_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;
69 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
71 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
73 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
74 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
75 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
76 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
77 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
78 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
79 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
80 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
81 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
82 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
83 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
84 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
85 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
86 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
87 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
88 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
89 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
90 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
91 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
92 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
95 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
98 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
99 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
100 __m128 dummy_mask,cutoff_mask;
101 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
102 __m128 one = _mm_set1_ps(1.0);
103 __m128 two = _mm_set1_ps(2.0);
109 jindex = nlist->jindex;
111 shiftidx = nlist->shift;
113 shiftvec = fr->shift_vec[0];
114 fshift = fr->fshift[0];
115 facel = _mm_set1_ps(fr->epsfac);
116 charge = mdatoms->chargeA;
117 nvdwtype = fr->ntype;
119 vdwtype = mdatoms->typeA;
121 /* Setup water-specific parameters */
122 inr = nlist->iinr[0];
123 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
124 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
125 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
126 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
128 jq1 = _mm_set1_ps(charge[inr+1]);
129 jq2 = _mm_set1_ps(charge[inr+2]);
130 jq3 = _mm_set1_ps(charge[inr+3]);
131 vdwjidx0A = 2*vdwtype[inr+0];
132 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
133 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
134 qq11 = _mm_mul_ps(iq1,jq1);
135 qq12 = _mm_mul_ps(iq1,jq2);
136 qq13 = _mm_mul_ps(iq1,jq3);
137 qq21 = _mm_mul_ps(iq2,jq1);
138 qq22 = _mm_mul_ps(iq2,jq2);
139 qq23 = _mm_mul_ps(iq2,jq3);
140 qq31 = _mm_mul_ps(iq3,jq1);
141 qq32 = _mm_mul_ps(iq3,jq2);
142 qq33 = _mm_mul_ps(iq3,jq3);
144 /* Avoid stupid compiler warnings */
145 jnrA = jnrB = jnrC = jnrD = 0;
154 /* Start outer loop over neighborlists */
155 for(iidx=0; iidx<nri; iidx++)
157 /* Load shift vector for this list */
158 i_shift_offset = DIM*shiftidx[iidx];
159 shX = shiftvec[i_shift_offset+XX];
160 shY = shiftvec[i_shift_offset+YY];
161 shZ = shiftvec[i_shift_offset+ZZ];
163 /* Load limits for loop over neighbors */
164 j_index_start = jindex[iidx];
165 j_index_end = jindex[iidx+1];
167 /* Get outer coordinate index */
169 i_coord_offset = DIM*inr;
171 /* Load i particle coords and add shift vector */
172 ix0 = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
173 iy0 = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
174 iz0 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
175 ix1 = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
176 iy1 = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
177 iz1 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
178 ix2 = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
179 iy2 = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
180 iz2 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
181 ix3 = _mm_set1_ps(shX + x[i_coord_offset+DIM*3+XX]);
182 iy3 = _mm_set1_ps(shY + x[i_coord_offset+DIM*3+YY]);
183 iz3 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*3+ZZ]);
185 fix0 = _mm_setzero_ps();
186 fiy0 = _mm_setzero_ps();
187 fiz0 = _mm_setzero_ps();
188 fix1 = _mm_setzero_ps();
189 fiy1 = _mm_setzero_ps();
190 fiz1 = _mm_setzero_ps();
191 fix2 = _mm_setzero_ps();
192 fiy2 = _mm_setzero_ps();
193 fiz2 = _mm_setzero_ps();
194 fix3 = _mm_setzero_ps();
195 fiy3 = _mm_setzero_ps();
196 fiz3 = _mm_setzero_ps();
198 /* Reset potential sums */
199 velecsum = _mm_setzero_ps();
200 vvdwsum = _mm_setzero_ps();
202 /* Start inner kernel loop */
203 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
206 /* Get j neighbor index, and coordinate index */
212 j_coord_offsetA = DIM*jnrA;
213 j_coord_offsetB = DIM*jnrB;
214 j_coord_offsetC = DIM*jnrC;
215 j_coord_offsetD = DIM*jnrD;
217 /* load j atom coordinates */
218 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
219 x+j_coord_offsetC,x+j_coord_offsetD,
220 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
221 &jy2,&jz2,&jx3,&jy3,&jz3);
223 /* Calculate displacement vector */
224 dx00 = _mm_sub_ps(ix0,jx0);
225 dy00 = _mm_sub_ps(iy0,jy0);
226 dz00 = _mm_sub_ps(iz0,jz0);
227 dx11 = _mm_sub_ps(ix1,jx1);
228 dy11 = _mm_sub_ps(iy1,jy1);
229 dz11 = _mm_sub_ps(iz1,jz1);
230 dx12 = _mm_sub_ps(ix1,jx2);
231 dy12 = _mm_sub_ps(iy1,jy2);
232 dz12 = _mm_sub_ps(iz1,jz2);
233 dx13 = _mm_sub_ps(ix1,jx3);
234 dy13 = _mm_sub_ps(iy1,jy3);
235 dz13 = _mm_sub_ps(iz1,jz3);
236 dx21 = _mm_sub_ps(ix2,jx1);
237 dy21 = _mm_sub_ps(iy2,jy1);
238 dz21 = _mm_sub_ps(iz2,jz1);
239 dx22 = _mm_sub_ps(ix2,jx2);
240 dy22 = _mm_sub_ps(iy2,jy2);
241 dz22 = _mm_sub_ps(iz2,jz2);
242 dx23 = _mm_sub_ps(ix2,jx3);
243 dy23 = _mm_sub_ps(iy2,jy3);
244 dz23 = _mm_sub_ps(iz2,jz3);
245 dx31 = _mm_sub_ps(ix3,jx1);
246 dy31 = _mm_sub_ps(iy3,jy1);
247 dz31 = _mm_sub_ps(iz3,jz1);
248 dx32 = _mm_sub_ps(ix3,jx2);
249 dy32 = _mm_sub_ps(iy3,jy2);
250 dz32 = _mm_sub_ps(iz3,jz2);
251 dx33 = _mm_sub_ps(ix3,jx3);
252 dy33 = _mm_sub_ps(iy3,jy3);
253 dz33 = _mm_sub_ps(iz3,jz3);
255 /* Calculate squared distance and things based on it */
256 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
257 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
258 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
259 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
260 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
261 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
262 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
263 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
264 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
265 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
267 rinv11 = gmx_mm_invsqrt_ps(rsq11);
268 rinv12 = gmx_mm_invsqrt_ps(rsq12);
269 rinv13 = gmx_mm_invsqrt_ps(rsq13);
270 rinv21 = gmx_mm_invsqrt_ps(rsq21);
271 rinv22 = gmx_mm_invsqrt_ps(rsq22);
272 rinv23 = gmx_mm_invsqrt_ps(rsq23);
273 rinv31 = gmx_mm_invsqrt_ps(rsq31);
274 rinv32 = gmx_mm_invsqrt_ps(rsq32);
275 rinv33 = gmx_mm_invsqrt_ps(rsq33);
277 rinvsq00 = gmx_mm_inv_ps(rsq00);
278 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
279 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
280 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
281 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
282 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
283 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
284 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
285 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
286 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
288 fjx0 = _mm_setzero_ps();
289 fjy0 = _mm_setzero_ps();
290 fjz0 = _mm_setzero_ps();
291 fjx1 = _mm_setzero_ps();
292 fjy1 = _mm_setzero_ps();
293 fjz1 = _mm_setzero_ps();
294 fjx2 = _mm_setzero_ps();
295 fjy2 = _mm_setzero_ps();
296 fjz2 = _mm_setzero_ps();
297 fjx3 = _mm_setzero_ps();
298 fjy3 = _mm_setzero_ps();
299 fjz3 = _mm_setzero_ps();
301 /**************************
302 * CALCULATE INTERACTIONS *
303 **************************/
305 /* LENNARD-JONES DISPERSION/REPULSION */
307 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
308 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
309 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
310 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
311 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
313 /* Update potential sum for this i atom from the interaction with this j atom. */
314 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
318 /* Calculate temporary vectorial force */
319 tx = _mm_mul_ps(fscal,dx00);
320 ty = _mm_mul_ps(fscal,dy00);
321 tz = _mm_mul_ps(fscal,dz00);
323 /* Update vectorial force */
324 fix0 = _mm_add_ps(fix0,tx);
325 fiy0 = _mm_add_ps(fiy0,ty);
326 fiz0 = _mm_add_ps(fiz0,tz);
328 fjx0 = _mm_add_ps(fjx0,tx);
329 fjy0 = _mm_add_ps(fjy0,ty);
330 fjz0 = _mm_add_ps(fjz0,tz);
332 /**************************
333 * CALCULATE INTERACTIONS *
334 **************************/
336 /* COULOMB ELECTROSTATICS */
337 velec = _mm_mul_ps(qq11,rinv11);
338 felec = _mm_mul_ps(velec,rinvsq11);
340 /* Update potential sum for this i atom from the interaction with this j atom. */
341 velecsum = _mm_add_ps(velecsum,velec);
345 /* Calculate temporary vectorial force */
346 tx = _mm_mul_ps(fscal,dx11);
347 ty = _mm_mul_ps(fscal,dy11);
348 tz = _mm_mul_ps(fscal,dz11);
350 /* Update vectorial force */
351 fix1 = _mm_add_ps(fix1,tx);
352 fiy1 = _mm_add_ps(fiy1,ty);
353 fiz1 = _mm_add_ps(fiz1,tz);
355 fjx1 = _mm_add_ps(fjx1,tx);
356 fjy1 = _mm_add_ps(fjy1,ty);
357 fjz1 = _mm_add_ps(fjz1,tz);
359 /**************************
360 * CALCULATE INTERACTIONS *
361 **************************/
363 /* COULOMB ELECTROSTATICS */
364 velec = _mm_mul_ps(qq12,rinv12);
365 felec = _mm_mul_ps(velec,rinvsq12);
367 /* Update potential sum for this i atom from the interaction with this j atom. */
368 velecsum = _mm_add_ps(velecsum,velec);
372 /* Calculate temporary vectorial force */
373 tx = _mm_mul_ps(fscal,dx12);
374 ty = _mm_mul_ps(fscal,dy12);
375 tz = _mm_mul_ps(fscal,dz12);
377 /* Update vectorial force */
378 fix1 = _mm_add_ps(fix1,tx);
379 fiy1 = _mm_add_ps(fiy1,ty);
380 fiz1 = _mm_add_ps(fiz1,tz);
382 fjx2 = _mm_add_ps(fjx2,tx);
383 fjy2 = _mm_add_ps(fjy2,ty);
384 fjz2 = _mm_add_ps(fjz2,tz);
386 /**************************
387 * CALCULATE INTERACTIONS *
388 **************************/
390 /* COULOMB ELECTROSTATICS */
391 velec = _mm_mul_ps(qq13,rinv13);
392 felec = _mm_mul_ps(velec,rinvsq13);
394 /* Update potential sum for this i atom from the interaction with this j atom. */
395 velecsum = _mm_add_ps(velecsum,velec);
399 /* Calculate temporary vectorial force */
400 tx = _mm_mul_ps(fscal,dx13);
401 ty = _mm_mul_ps(fscal,dy13);
402 tz = _mm_mul_ps(fscal,dz13);
404 /* Update vectorial force */
405 fix1 = _mm_add_ps(fix1,tx);
406 fiy1 = _mm_add_ps(fiy1,ty);
407 fiz1 = _mm_add_ps(fiz1,tz);
409 fjx3 = _mm_add_ps(fjx3,tx);
410 fjy3 = _mm_add_ps(fjy3,ty);
411 fjz3 = _mm_add_ps(fjz3,tz);
413 /**************************
414 * CALCULATE INTERACTIONS *
415 **************************/
417 /* COULOMB ELECTROSTATICS */
418 velec = _mm_mul_ps(qq21,rinv21);
419 felec = _mm_mul_ps(velec,rinvsq21);
421 /* Update potential sum for this i atom from the interaction with this j atom. */
422 velecsum = _mm_add_ps(velecsum,velec);
426 /* Calculate temporary vectorial force */
427 tx = _mm_mul_ps(fscal,dx21);
428 ty = _mm_mul_ps(fscal,dy21);
429 tz = _mm_mul_ps(fscal,dz21);
431 /* Update vectorial force */
432 fix2 = _mm_add_ps(fix2,tx);
433 fiy2 = _mm_add_ps(fiy2,ty);
434 fiz2 = _mm_add_ps(fiz2,tz);
436 fjx1 = _mm_add_ps(fjx1,tx);
437 fjy1 = _mm_add_ps(fjy1,ty);
438 fjz1 = _mm_add_ps(fjz1,tz);
440 /**************************
441 * CALCULATE INTERACTIONS *
442 **************************/
444 /* COULOMB ELECTROSTATICS */
445 velec = _mm_mul_ps(qq22,rinv22);
446 felec = _mm_mul_ps(velec,rinvsq22);
448 /* Update potential sum for this i atom from the interaction with this j atom. */
449 velecsum = _mm_add_ps(velecsum,velec);
453 /* Calculate temporary vectorial force */
454 tx = _mm_mul_ps(fscal,dx22);
455 ty = _mm_mul_ps(fscal,dy22);
456 tz = _mm_mul_ps(fscal,dz22);
458 /* Update vectorial force */
459 fix2 = _mm_add_ps(fix2,tx);
460 fiy2 = _mm_add_ps(fiy2,ty);
461 fiz2 = _mm_add_ps(fiz2,tz);
463 fjx2 = _mm_add_ps(fjx2,tx);
464 fjy2 = _mm_add_ps(fjy2,ty);
465 fjz2 = _mm_add_ps(fjz2,tz);
467 /**************************
468 * CALCULATE INTERACTIONS *
469 **************************/
471 /* COULOMB ELECTROSTATICS */
472 velec = _mm_mul_ps(qq23,rinv23);
473 felec = _mm_mul_ps(velec,rinvsq23);
475 /* Update potential sum for this i atom from the interaction with this j atom. */
476 velecsum = _mm_add_ps(velecsum,velec);
480 /* Calculate temporary vectorial force */
481 tx = _mm_mul_ps(fscal,dx23);
482 ty = _mm_mul_ps(fscal,dy23);
483 tz = _mm_mul_ps(fscal,dz23);
485 /* Update vectorial force */
486 fix2 = _mm_add_ps(fix2,tx);
487 fiy2 = _mm_add_ps(fiy2,ty);
488 fiz2 = _mm_add_ps(fiz2,tz);
490 fjx3 = _mm_add_ps(fjx3,tx);
491 fjy3 = _mm_add_ps(fjy3,ty);
492 fjz3 = _mm_add_ps(fjz3,tz);
494 /**************************
495 * CALCULATE INTERACTIONS *
496 **************************/
498 /* COULOMB ELECTROSTATICS */
499 velec = _mm_mul_ps(qq31,rinv31);
500 felec = _mm_mul_ps(velec,rinvsq31);
502 /* Update potential sum for this i atom from the interaction with this j atom. */
503 velecsum = _mm_add_ps(velecsum,velec);
507 /* Calculate temporary vectorial force */
508 tx = _mm_mul_ps(fscal,dx31);
509 ty = _mm_mul_ps(fscal,dy31);
510 tz = _mm_mul_ps(fscal,dz31);
512 /* Update vectorial force */
513 fix3 = _mm_add_ps(fix3,tx);
514 fiy3 = _mm_add_ps(fiy3,ty);
515 fiz3 = _mm_add_ps(fiz3,tz);
517 fjx1 = _mm_add_ps(fjx1,tx);
518 fjy1 = _mm_add_ps(fjy1,ty);
519 fjz1 = _mm_add_ps(fjz1,tz);
521 /**************************
522 * CALCULATE INTERACTIONS *
523 **************************/
525 /* COULOMB ELECTROSTATICS */
526 velec = _mm_mul_ps(qq32,rinv32);
527 felec = _mm_mul_ps(velec,rinvsq32);
529 /* Update potential sum for this i atom from the interaction with this j atom. */
530 velecsum = _mm_add_ps(velecsum,velec);
534 /* Calculate temporary vectorial force */
535 tx = _mm_mul_ps(fscal,dx32);
536 ty = _mm_mul_ps(fscal,dy32);
537 tz = _mm_mul_ps(fscal,dz32);
539 /* Update vectorial force */
540 fix3 = _mm_add_ps(fix3,tx);
541 fiy3 = _mm_add_ps(fiy3,ty);
542 fiz3 = _mm_add_ps(fiz3,tz);
544 fjx2 = _mm_add_ps(fjx2,tx);
545 fjy2 = _mm_add_ps(fjy2,ty);
546 fjz2 = _mm_add_ps(fjz2,tz);
548 /**************************
549 * CALCULATE INTERACTIONS *
550 **************************/
552 /* COULOMB ELECTROSTATICS */
553 velec = _mm_mul_ps(qq33,rinv33);
554 felec = _mm_mul_ps(velec,rinvsq33);
556 /* Update potential sum for this i atom from the interaction with this j atom. */
557 velecsum = _mm_add_ps(velecsum,velec);
561 /* Calculate temporary vectorial force */
562 tx = _mm_mul_ps(fscal,dx33);
563 ty = _mm_mul_ps(fscal,dy33);
564 tz = _mm_mul_ps(fscal,dz33);
566 /* Update vectorial force */
567 fix3 = _mm_add_ps(fix3,tx);
568 fiy3 = _mm_add_ps(fiy3,ty);
569 fiz3 = _mm_add_ps(fiz3,tz);
571 fjx3 = _mm_add_ps(fjx3,tx);
572 fjy3 = _mm_add_ps(fjy3,ty);
573 fjz3 = _mm_add_ps(fjz3,tz);
575 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
576 f+j_coord_offsetC,f+j_coord_offsetD,
577 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
578 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
580 /* Inner loop uses 287 flops */
586 /* Get j neighbor index, and coordinate index */
592 /* Sign of each element will be negative for non-real atoms.
593 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
594 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
596 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
597 jnrA = (jnrA>=0) ? jnrA : 0;
598 jnrB = (jnrB>=0) ? jnrB : 0;
599 jnrC = (jnrC>=0) ? jnrC : 0;
600 jnrD = (jnrD>=0) ? jnrD : 0;
602 j_coord_offsetA = DIM*jnrA;
603 j_coord_offsetB = DIM*jnrB;
604 j_coord_offsetC = DIM*jnrC;
605 j_coord_offsetD = DIM*jnrD;
607 /* load j atom coordinates */
608 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
609 x+j_coord_offsetC,x+j_coord_offsetD,
610 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
611 &jy2,&jz2,&jx3,&jy3,&jz3);
613 /* Calculate displacement vector */
614 dx00 = _mm_sub_ps(ix0,jx0);
615 dy00 = _mm_sub_ps(iy0,jy0);
616 dz00 = _mm_sub_ps(iz0,jz0);
617 dx11 = _mm_sub_ps(ix1,jx1);
618 dy11 = _mm_sub_ps(iy1,jy1);
619 dz11 = _mm_sub_ps(iz1,jz1);
620 dx12 = _mm_sub_ps(ix1,jx2);
621 dy12 = _mm_sub_ps(iy1,jy2);
622 dz12 = _mm_sub_ps(iz1,jz2);
623 dx13 = _mm_sub_ps(ix1,jx3);
624 dy13 = _mm_sub_ps(iy1,jy3);
625 dz13 = _mm_sub_ps(iz1,jz3);
626 dx21 = _mm_sub_ps(ix2,jx1);
627 dy21 = _mm_sub_ps(iy2,jy1);
628 dz21 = _mm_sub_ps(iz2,jz1);
629 dx22 = _mm_sub_ps(ix2,jx2);
630 dy22 = _mm_sub_ps(iy2,jy2);
631 dz22 = _mm_sub_ps(iz2,jz2);
632 dx23 = _mm_sub_ps(ix2,jx3);
633 dy23 = _mm_sub_ps(iy2,jy3);
634 dz23 = _mm_sub_ps(iz2,jz3);
635 dx31 = _mm_sub_ps(ix3,jx1);
636 dy31 = _mm_sub_ps(iy3,jy1);
637 dz31 = _mm_sub_ps(iz3,jz1);
638 dx32 = _mm_sub_ps(ix3,jx2);
639 dy32 = _mm_sub_ps(iy3,jy2);
640 dz32 = _mm_sub_ps(iz3,jz2);
641 dx33 = _mm_sub_ps(ix3,jx3);
642 dy33 = _mm_sub_ps(iy3,jy3);
643 dz33 = _mm_sub_ps(iz3,jz3);
645 /* Calculate squared distance and things based on it */
646 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
647 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
648 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
649 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
650 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
651 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
652 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
653 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
654 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
655 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
657 rinv11 = gmx_mm_invsqrt_ps(rsq11);
658 rinv12 = gmx_mm_invsqrt_ps(rsq12);
659 rinv13 = gmx_mm_invsqrt_ps(rsq13);
660 rinv21 = gmx_mm_invsqrt_ps(rsq21);
661 rinv22 = gmx_mm_invsqrt_ps(rsq22);
662 rinv23 = gmx_mm_invsqrt_ps(rsq23);
663 rinv31 = gmx_mm_invsqrt_ps(rsq31);
664 rinv32 = gmx_mm_invsqrt_ps(rsq32);
665 rinv33 = gmx_mm_invsqrt_ps(rsq33);
667 rinvsq00 = gmx_mm_inv_ps(rsq00);
668 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
669 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
670 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
671 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
672 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
673 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
674 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
675 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
676 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
678 fjx0 = _mm_setzero_ps();
679 fjy0 = _mm_setzero_ps();
680 fjz0 = _mm_setzero_ps();
681 fjx1 = _mm_setzero_ps();
682 fjy1 = _mm_setzero_ps();
683 fjz1 = _mm_setzero_ps();
684 fjx2 = _mm_setzero_ps();
685 fjy2 = _mm_setzero_ps();
686 fjz2 = _mm_setzero_ps();
687 fjx3 = _mm_setzero_ps();
688 fjy3 = _mm_setzero_ps();
689 fjz3 = _mm_setzero_ps();
691 /**************************
692 * CALCULATE INTERACTIONS *
693 **************************/
695 /* LENNARD-JONES DISPERSION/REPULSION */
697 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
698 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
699 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
700 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
701 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
703 /* Update potential sum for this i atom from the interaction with this j atom. */
704 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
705 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
709 fscal = _mm_andnot_ps(dummy_mask,fscal);
711 /* Calculate temporary vectorial force */
712 tx = _mm_mul_ps(fscal,dx00);
713 ty = _mm_mul_ps(fscal,dy00);
714 tz = _mm_mul_ps(fscal,dz00);
716 /* Update vectorial force */
717 fix0 = _mm_add_ps(fix0,tx);
718 fiy0 = _mm_add_ps(fiy0,ty);
719 fiz0 = _mm_add_ps(fiz0,tz);
721 fjx0 = _mm_add_ps(fjx0,tx);
722 fjy0 = _mm_add_ps(fjy0,ty);
723 fjz0 = _mm_add_ps(fjz0,tz);
725 /**************************
726 * CALCULATE INTERACTIONS *
727 **************************/
729 /* COULOMB ELECTROSTATICS */
730 velec = _mm_mul_ps(qq11,rinv11);
731 felec = _mm_mul_ps(velec,rinvsq11);
733 /* Update potential sum for this i atom from the interaction with this j atom. */
734 velec = _mm_andnot_ps(dummy_mask,velec);
735 velecsum = _mm_add_ps(velecsum,velec);
739 fscal = _mm_andnot_ps(dummy_mask,fscal);
741 /* Calculate temporary vectorial force */
742 tx = _mm_mul_ps(fscal,dx11);
743 ty = _mm_mul_ps(fscal,dy11);
744 tz = _mm_mul_ps(fscal,dz11);
746 /* Update vectorial force */
747 fix1 = _mm_add_ps(fix1,tx);
748 fiy1 = _mm_add_ps(fiy1,ty);
749 fiz1 = _mm_add_ps(fiz1,tz);
751 fjx1 = _mm_add_ps(fjx1,tx);
752 fjy1 = _mm_add_ps(fjy1,ty);
753 fjz1 = _mm_add_ps(fjz1,tz);
755 /**************************
756 * CALCULATE INTERACTIONS *
757 **************************/
759 /* COULOMB ELECTROSTATICS */
760 velec = _mm_mul_ps(qq12,rinv12);
761 felec = _mm_mul_ps(velec,rinvsq12);
763 /* Update potential sum for this i atom from the interaction with this j atom. */
764 velec = _mm_andnot_ps(dummy_mask,velec);
765 velecsum = _mm_add_ps(velecsum,velec);
769 fscal = _mm_andnot_ps(dummy_mask,fscal);
771 /* Calculate temporary vectorial force */
772 tx = _mm_mul_ps(fscal,dx12);
773 ty = _mm_mul_ps(fscal,dy12);
774 tz = _mm_mul_ps(fscal,dz12);
776 /* Update vectorial force */
777 fix1 = _mm_add_ps(fix1,tx);
778 fiy1 = _mm_add_ps(fiy1,ty);
779 fiz1 = _mm_add_ps(fiz1,tz);
781 fjx2 = _mm_add_ps(fjx2,tx);
782 fjy2 = _mm_add_ps(fjy2,ty);
783 fjz2 = _mm_add_ps(fjz2,tz);
785 /**************************
786 * CALCULATE INTERACTIONS *
787 **************************/
789 /* COULOMB ELECTROSTATICS */
790 velec = _mm_mul_ps(qq13,rinv13);
791 felec = _mm_mul_ps(velec,rinvsq13);
793 /* Update potential sum for this i atom from the interaction with this j atom. */
794 velec = _mm_andnot_ps(dummy_mask,velec);
795 velecsum = _mm_add_ps(velecsum,velec);
799 fscal = _mm_andnot_ps(dummy_mask,fscal);
801 /* Calculate temporary vectorial force */
802 tx = _mm_mul_ps(fscal,dx13);
803 ty = _mm_mul_ps(fscal,dy13);
804 tz = _mm_mul_ps(fscal,dz13);
806 /* Update vectorial force */
807 fix1 = _mm_add_ps(fix1,tx);
808 fiy1 = _mm_add_ps(fiy1,ty);
809 fiz1 = _mm_add_ps(fiz1,tz);
811 fjx3 = _mm_add_ps(fjx3,tx);
812 fjy3 = _mm_add_ps(fjy3,ty);
813 fjz3 = _mm_add_ps(fjz3,tz);
815 /**************************
816 * CALCULATE INTERACTIONS *
817 **************************/
819 /* COULOMB ELECTROSTATICS */
820 velec = _mm_mul_ps(qq21,rinv21);
821 felec = _mm_mul_ps(velec,rinvsq21);
823 /* Update potential sum for this i atom from the interaction with this j atom. */
824 velec = _mm_andnot_ps(dummy_mask,velec);
825 velecsum = _mm_add_ps(velecsum,velec);
829 fscal = _mm_andnot_ps(dummy_mask,fscal);
831 /* Calculate temporary vectorial force */
832 tx = _mm_mul_ps(fscal,dx21);
833 ty = _mm_mul_ps(fscal,dy21);
834 tz = _mm_mul_ps(fscal,dz21);
836 /* Update vectorial force */
837 fix2 = _mm_add_ps(fix2,tx);
838 fiy2 = _mm_add_ps(fiy2,ty);
839 fiz2 = _mm_add_ps(fiz2,tz);
841 fjx1 = _mm_add_ps(fjx1,tx);
842 fjy1 = _mm_add_ps(fjy1,ty);
843 fjz1 = _mm_add_ps(fjz1,tz);
845 /**************************
846 * CALCULATE INTERACTIONS *
847 **************************/
849 /* COULOMB ELECTROSTATICS */
850 velec = _mm_mul_ps(qq22,rinv22);
851 felec = _mm_mul_ps(velec,rinvsq22);
853 /* Update potential sum for this i atom from the interaction with this j atom. */
854 velec = _mm_andnot_ps(dummy_mask,velec);
855 velecsum = _mm_add_ps(velecsum,velec);
859 fscal = _mm_andnot_ps(dummy_mask,fscal);
861 /* Calculate temporary vectorial force */
862 tx = _mm_mul_ps(fscal,dx22);
863 ty = _mm_mul_ps(fscal,dy22);
864 tz = _mm_mul_ps(fscal,dz22);
866 /* Update vectorial force */
867 fix2 = _mm_add_ps(fix2,tx);
868 fiy2 = _mm_add_ps(fiy2,ty);
869 fiz2 = _mm_add_ps(fiz2,tz);
871 fjx2 = _mm_add_ps(fjx2,tx);
872 fjy2 = _mm_add_ps(fjy2,ty);
873 fjz2 = _mm_add_ps(fjz2,tz);
875 /**************************
876 * CALCULATE INTERACTIONS *
877 **************************/
879 /* COULOMB ELECTROSTATICS */
880 velec = _mm_mul_ps(qq23,rinv23);
881 felec = _mm_mul_ps(velec,rinvsq23);
883 /* Update potential sum for this i atom from the interaction with this j atom. */
884 velec = _mm_andnot_ps(dummy_mask,velec);
885 velecsum = _mm_add_ps(velecsum,velec);
889 fscal = _mm_andnot_ps(dummy_mask,fscal);
891 /* Calculate temporary vectorial force */
892 tx = _mm_mul_ps(fscal,dx23);
893 ty = _mm_mul_ps(fscal,dy23);
894 tz = _mm_mul_ps(fscal,dz23);
896 /* Update vectorial force */
897 fix2 = _mm_add_ps(fix2,tx);
898 fiy2 = _mm_add_ps(fiy2,ty);
899 fiz2 = _mm_add_ps(fiz2,tz);
901 fjx3 = _mm_add_ps(fjx3,tx);
902 fjy3 = _mm_add_ps(fjy3,ty);
903 fjz3 = _mm_add_ps(fjz3,tz);
905 /**************************
906 * CALCULATE INTERACTIONS *
907 **************************/
909 /* COULOMB ELECTROSTATICS */
910 velec = _mm_mul_ps(qq31,rinv31);
911 felec = _mm_mul_ps(velec,rinvsq31);
913 /* Update potential sum for this i atom from the interaction with this j atom. */
914 velec = _mm_andnot_ps(dummy_mask,velec);
915 velecsum = _mm_add_ps(velecsum,velec);
919 fscal = _mm_andnot_ps(dummy_mask,fscal);
921 /* Calculate temporary vectorial force */
922 tx = _mm_mul_ps(fscal,dx31);
923 ty = _mm_mul_ps(fscal,dy31);
924 tz = _mm_mul_ps(fscal,dz31);
926 /* Update vectorial force */
927 fix3 = _mm_add_ps(fix3,tx);
928 fiy3 = _mm_add_ps(fiy3,ty);
929 fiz3 = _mm_add_ps(fiz3,tz);
931 fjx1 = _mm_add_ps(fjx1,tx);
932 fjy1 = _mm_add_ps(fjy1,ty);
933 fjz1 = _mm_add_ps(fjz1,tz);
935 /**************************
936 * CALCULATE INTERACTIONS *
937 **************************/
939 /* COULOMB ELECTROSTATICS */
940 velec = _mm_mul_ps(qq32,rinv32);
941 felec = _mm_mul_ps(velec,rinvsq32);
943 /* Update potential sum for this i atom from the interaction with this j atom. */
944 velec = _mm_andnot_ps(dummy_mask,velec);
945 velecsum = _mm_add_ps(velecsum,velec);
949 fscal = _mm_andnot_ps(dummy_mask,fscal);
951 /* Calculate temporary vectorial force */
952 tx = _mm_mul_ps(fscal,dx32);
953 ty = _mm_mul_ps(fscal,dy32);
954 tz = _mm_mul_ps(fscal,dz32);
956 /* Update vectorial force */
957 fix3 = _mm_add_ps(fix3,tx);
958 fiy3 = _mm_add_ps(fiy3,ty);
959 fiz3 = _mm_add_ps(fiz3,tz);
961 fjx2 = _mm_add_ps(fjx2,tx);
962 fjy2 = _mm_add_ps(fjy2,ty);
963 fjz2 = _mm_add_ps(fjz2,tz);
965 /**************************
966 * CALCULATE INTERACTIONS *
967 **************************/
969 /* COULOMB ELECTROSTATICS */
970 velec = _mm_mul_ps(qq33,rinv33);
971 felec = _mm_mul_ps(velec,rinvsq33);
973 /* Update potential sum for this i atom from the interaction with this j atom. */
974 velec = _mm_andnot_ps(dummy_mask,velec);
975 velecsum = _mm_add_ps(velecsum,velec);
979 fscal = _mm_andnot_ps(dummy_mask,fscal);
981 /* Calculate temporary vectorial force */
982 tx = _mm_mul_ps(fscal,dx33);
983 ty = _mm_mul_ps(fscal,dy33);
984 tz = _mm_mul_ps(fscal,dz33);
986 /* Update vectorial force */
987 fix3 = _mm_add_ps(fix3,tx);
988 fiy3 = _mm_add_ps(fiy3,ty);
989 fiz3 = _mm_add_ps(fiz3,tz);
991 fjx3 = _mm_add_ps(fjx3,tx);
992 fjy3 = _mm_add_ps(fjy3,ty);
993 fjz3 = _mm_add_ps(fjz3,tz);
995 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
996 f+j_coord_offsetC,f+j_coord_offsetD,
997 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
998 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1000 /* Inner loop uses 287 flops */
1003 /* End of innermost loop */
1005 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1006 f+i_coord_offset,fshift+i_shift_offset);
1009 /* Update potential energies */
1010 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1011 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1013 /* Increment number of inner iterations */
1014 inneriter += j_index_end - j_index_start;
1016 /* Outer loop uses 38 flops */
1019 /* Increment number of outer iterations */
1022 /* Update outer/inner flops */
1024 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*38 + inneriter*287);
1027 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_sse2_single
1028 * Electrostatics interaction: Coulomb
1029 * VdW interaction: LennardJones
1030 * Geometry: Water4-Water4
1031 * Calculate force/pot: Force
1034 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_sse2_single
1035 (t_nblist * gmx_restrict nlist,
1036 rvec * gmx_restrict xx,
1037 rvec * gmx_restrict ff,
1038 t_forcerec * gmx_restrict fr,
1039 t_mdatoms * gmx_restrict mdatoms,
1040 nb_kernel_data_t * gmx_restrict kernel_data,
1041 t_nrnb * gmx_restrict nrnb)
1043 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1044 * just 0 for non-waters.
1045 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1046 * jnr indices corresponding to data put in the four positions in the SIMD register.
1048 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1049 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1050 int jnrA,jnrB,jnrC,jnrD;
1051 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1052 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1053 real shX,shY,shZ,rcutoff_scalar;
1054 real *shiftvec,*fshift,*x,*f;
1055 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1057 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1059 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1061 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1063 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1064 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1065 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1066 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1067 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1068 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1069 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1070 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1071 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1072 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1073 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1074 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1075 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1076 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1077 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1078 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1079 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1080 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1081 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1082 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1085 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1088 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1089 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1090 __m128 dummy_mask,cutoff_mask;
1091 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1092 __m128 one = _mm_set1_ps(1.0);
1093 __m128 two = _mm_set1_ps(2.0);
1099 jindex = nlist->jindex;
1101 shiftidx = nlist->shift;
1103 shiftvec = fr->shift_vec[0];
1104 fshift = fr->fshift[0];
1105 facel = _mm_set1_ps(fr->epsfac);
1106 charge = mdatoms->chargeA;
1107 nvdwtype = fr->ntype;
1108 vdwparam = fr->nbfp;
1109 vdwtype = mdatoms->typeA;
1111 /* Setup water-specific parameters */
1112 inr = nlist->iinr[0];
1113 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1114 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1115 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1116 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1118 jq1 = _mm_set1_ps(charge[inr+1]);
1119 jq2 = _mm_set1_ps(charge[inr+2]);
1120 jq3 = _mm_set1_ps(charge[inr+3]);
1121 vdwjidx0A = 2*vdwtype[inr+0];
1122 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1123 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1124 qq11 = _mm_mul_ps(iq1,jq1);
1125 qq12 = _mm_mul_ps(iq1,jq2);
1126 qq13 = _mm_mul_ps(iq1,jq3);
1127 qq21 = _mm_mul_ps(iq2,jq1);
1128 qq22 = _mm_mul_ps(iq2,jq2);
1129 qq23 = _mm_mul_ps(iq2,jq3);
1130 qq31 = _mm_mul_ps(iq3,jq1);
1131 qq32 = _mm_mul_ps(iq3,jq2);
1132 qq33 = _mm_mul_ps(iq3,jq3);
1134 /* Avoid stupid compiler warnings */
1135 jnrA = jnrB = jnrC = jnrD = 0;
1136 j_coord_offsetA = 0;
1137 j_coord_offsetB = 0;
1138 j_coord_offsetC = 0;
1139 j_coord_offsetD = 0;
1144 /* Start outer loop over neighborlists */
1145 for(iidx=0; iidx<nri; iidx++)
1147 /* Load shift vector for this list */
1148 i_shift_offset = DIM*shiftidx[iidx];
1149 shX = shiftvec[i_shift_offset+XX];
1150 shY = shiftvec[i_shift_offset+YY];
1151 shZ = shiftvec[i_shift_offset+ZZ];
1153 /* Load limits for loop over neighbors */
1154 j_index_start = jindex[iidx];
1155 j_index_end = jindex[iidx+1];
1157 /* Get outer coordinate index */
1159 i_coord_offset = DIM*inr;
1161 /* Load i particle coords and add shift vector */
1162 ix0 = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
1163 iy0 = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
1164 iz0 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
1165 ix1 = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
1166 iy1 = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
1167 iz1 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
1168 ix2 = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
1169 iy2 = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
1170 iz2 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
1171 ix3 = _mm_set1_ps(shX + x[i_coord_offset+DIM*3+XX]);
1172 iy3 = _mm_set1_ps(shY + x[i_coord_offset+DIM*3+YY]);
1173 iz3 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*3+ZZ]);
1175 fix0 = _mm_setzero_ps();
1176 fiy0 = _mm_setzero_ps();
1177 fiz0 = _mm_setzero_ps();
1178 fix1 = _mm_setzero_ps();
1179 fiy1 = _mm_setzero_ps();
1180 fiz1 = _mm_setzero_ps();
1181 fix2 = _mm_setzero_ps();
1182 fiy2 = _mm_setzero_ps();
1183 fiz2 = _mm_setzero_ps();
1184 fix3 = _mm_setzero_ps();
1185 fiy3 = _mm_setzero_ps();
1186 fiz3 = _mm_setzero_ps();
1188 /* Start inner kernel loop */
1189 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1192 /* Get j neighbor index, and coordinate index */
1194 jnrB = jjnr[jidx+1];
1195 jnrC = jjnr[jidx+2];
1196 jnrD = jjnr[jidx+3];
1198 j_coord_offsetA = DIM*jnrA;
1199 j_coord_offsetB = DIM*jnrB;
1200 j_coord_offsetC = DIM*jnrC;
1201 j_coord_offsetD = DIM*jnrD;
1203 /* load j atom coordinates */
1204 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1205 x+j_coord_offsetC,x+j_coord_offsetD,
1206 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1207 &jy2,&jz2,&jx3,&jy3,&jz3);
1209 /* Calculate displacement vector */
1210 dx00 = _mm_sub_ps(ix0,jx0);
1211 dy00 = _mm_sub_ps(iy0,jy0);
1212 dz00 = _mm_sub_ps(iz0,jz0);
1213 dx11 = _mm_sub_ps(ix1,jx1);
1214 dy11 = _mm_sub_ps(iy1,jy1);
1215 dz11 = _mm_sub_ps(iz1,jz1);
1216 dx12 = _mm_sub_ps(ix1,jx2);
1217 dy12 = _mm_sub_ps(iy1,jy2);
1218 dz12 = _mm_sub_ps(iz1,jz2);
1219 dx13 = _mm_sub_ps(ix1,jx3);
1220 dy13 = _mm_sub_ps(iy1,jy3);
1221 dz13 = _mm_sub_ps(iz1,jz3);
1222 dx21 = _mm_sub_ps(ix2,jx1);
1223 dy21 = _mm_sub_ps(iy2,jy1);
1224 dz21 = _mm_sub_ps(iz2,jz1);
1225 dx22 = _mm_sub_ps(ix2,jx2);
1226 dy22 = _mm_sub_ps(iy2,jy2);
1227 dz22 = _mm_sub_ps(iz2,jz2);
1228 dx23 = _mm_sub_ps(ix2,jx3);
1229 dy23 = _mm_sub_ps(iy2,jy3);
1230 dz23 = _mm_sub_ps(iz2,jz3);
1231 dx31 = _mm_sub_ps(ix3,jx1);
1232 dy31 = _mm_sub_ps(iy3,jy1);
1233 dz31 = _mm_sub_ps(iz3,jz1);
1234 dx32 = _mm_sub_ps(ix3,jx2);
1235 dy32 = _mm_sub_ps(iy3,jy2);
1236 dz32 = _mm_sub_ps(iz3,jz2);
1237 dx33 = _mm_sub_ps(ix3,jx3);
1238 dy33 = _mm_sub_ps(iy3,jy3);
1239 dz33 = _mm_sub_ps(iz3,jz3);
1241 /* Calculate squared distance and things based on it */
1242 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1243 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1244 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1245 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1246 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1247 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1248 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1249 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1250 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1251 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1253 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1254 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1255 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1256 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1257 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1258 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1259 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1260 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1261 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1263 rinvsq00 = gmx_mm_inv_ps(rsq00);
1264 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1265 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1266 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1267 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1268 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1269 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1270 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1271 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1272 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1274 fjx0 = _mm_setzero_ps();
1275 fjy0 = _mm_setzero_ps();
1276 fjz0 = _mm_setzero_ps();
1277 fjx1 = _mm_setzero_ps();
1278 fjy1 = _mm_setzero_ps();
1279 fjz1 = _mm_setzero_ps();
1280 fjx2 = _mm_setzero_ps();
1281 fjy2 = _mm_setzero_ps();
1282 fjz2 = _mm_setzero_ps();
1283 fjx3 = _mm_setzero_ps();
1284 fjy3 = _mm_setzero_ps();
1285 fjz3 = _mm_setzero_ps();
1287 /**************************
1288 * CALCULATE INTERACTIONS *
1289 **************************/
1291 /* LENNARD-JONES DISPERSION/REPULSION */
1293 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1294 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1298 /* Calculate temporary vectorial force */
1299 tx = _mm_mul_ps(fscal,dx00);
1300 ty = _mm_mul_ps(fscal,dy00);
1301 tz = _mm_mul_ps(fscal,dz00);
1303 /* Update vectorial force */
1304 fix0 = _mm_add_ps(fix0,tx);
1305 fiy0 = _mm_add_ps(fiy0,ty);
1306 fiz0 = _mm_add_ps(fiz0,tz);
1308 fjx0 = _mm_add_ps(fjx0,tx);
1309 fjy0 = _mm_add_ps(fjy0,ty);
1310 fjz0 = _mm_add_ps(fjz0,tz);
1312 /**************************
1313 * CALCULATE INTERACTIONS *
1314 **************************/
1316 /* COULOMB ELECTROSTATICS */
1317 velec = _mm_mul_ps(qq11,rinv11);
1318 felec = _mm_mul_ps(velec,rinvsq11);
1322 /* Calculate temporary vectorial force */
1323 tx = _mm_mul_ps(fscal,dx11);
1324 ty = _mm_mul_ps(fscal,dy11);
1325 tz = _mm_mul_ps(fscal,dz11);
1327 /* Update vectorial force */
1328 fix1 = _mm_add_ps(fix1,tx);
1329 fiy1 = _mm_add_ps(fiy1,ty);
1330 fiz1 = _mm_add_ps(fiz1,tz);
1332 fjx1 = _mm_add_ps(fjx1,tx);
1333 fjy1 = _mm_add_ps(fjy1,ty);
1334 fjz1 = _mm_add_ps(fjz1,tz);
1336 /**************************
1337 * CALCULATE INTERACTIONS *
1338 **************************/
1340 /* COULOMB ELECTROSTATICS */
1341 velec = _mm_mul_ps(qq12,rinv12);
1342 felec = _mm_mul_ps(velec,rinvsq12);
1346 /* Calculate temporary vectorial force */
1347 tx = _mm_mul_ps(fscal,dx12);
1348 ty = _mm_mul_ps(fscal,dy12);
1349 tz = _mm_mul_ps(fscal,dz12);
1351 /* Update vectorial force */
1352 fix1 = _mm_add_ps(fix1,tx);
1353 fiy1 = _mm_add_ps(fiy1,ty);
1354 fiz1 = _mm_add_ps(fiz1,tz);
1356 fjx2 = _mm_add_ps(fjx2,tx);
1357 fjy2 = _mm_add_ps(fjy2,ty);
1358 fjz2 = _mm_add_ps(fjz2,tz);
1360 /**************************
1361 * CALCULATE INTERACTIONS *
1362 **************************/
1364 /* COULOMB ELECTROSTATICS */
1365 velec = _mm_mul_ps(qq13,rinv13);
1366 felec = _mm_mul_ps(velec,rinvsq13);
1370 /* Calculate temporary vectorial force */
1371 tx = _mm_mul_ps(fscal,dx13);
1372 ty = _mm_mul_ps(fscal,dy13);
1373 tz = _mm_mul_ps(fscal,dz13);
1375 /* Update vectorial force */
1376 fix1 = _mm_add_ps(fix1,tx);
1377 fiy1 = _mm_add_ps(fiy1,ty);
1378 fiz1 = _mm_add_ps(fiz1,tz);
1380 fjx3 = _mm_add_ps(fjx3,tx);
1381 fjy3 = _mm_add_ps(fjy3,ty);
1382 fjz3 = _mm_add_ps(fjz3,tz);
1384 /**************************
1385 * CALCULATE INTERACTIONS *
1386 **************************/
1388 /* COULOMB ELECTROSTATICS */
1389 velec = _mm_mul_ps(qq21,rinv21);
1390 felec = _mm_mul_ps(velec,rinvsq21);
1394 /* Calculate temporary vectorial force */
1395 tx = _mm_mul_ps(fscal,dx21);
1396 ty = _mm_mul_ps(fscal,dy21);
1397 tz = _mm_mul_ps(fscal,dz21);
1399 /* Update vectorial force */
1400 fix2 = _mm_add_ps(fix2,tx);
1401 fiy2 = _mm_add_ps(fiy2,ty);
1402 fiz2 = _mm_add_ps(fiz2,tz);
1404 fjx1 = _mm_add_ps(fjx1,tx);
1405 fjy1 = _mm_add_ps(fjy1,ty);
1406 fjz1 = _mm_add_ps(fjz1,tz);
1408 /**************************
1409 * CALCULATE INTERACTIONS *
1410 **************************/
1412 /* COULOMB ELECTROSTATICS */
1413 velec = _mm_mul_ps(qq22,rinv22);
1414 felec = _mm_mul_ps(velec,rinvsq22);
1418 /* Calculate temporary vectorial force */
1419 tx = _mm_mul_ps(fscal,dx22);
1420 ty = _mm_mul_ps(fscal,dy22);
1421 tz = _mm_mul_ps(fscal,dz22);
1423 /* Update vectorial force */
1424 fix2 = _mm_add_ps(fix2,tx);
1425 fiy2 = _mm_add_ps(fiy2,ty);
1426 fiz2 = _mm_add_ps(fiz2,tz);
1428 fjx2 = _mm_add_ps(fjx2,tx);
1429 fjy2 = _mm_add_ps(fjy2,ty);
1430 fjz2 = _mm_add_ps(fjz2,tz);
1432 /**************************
1433 * CALCULATE INTERACTIONS *
1434 **************************/
1436 /* COULOMB ELECTROSTATICS */
1437 velec = _mm_mul_ps(qq23,rinv23);
1438 felec = _mm_mul_ps(velec,rinvsq23);
1442 /* Calculate temporary vectorial force */
1443 tx = _mm_mul_ps(fscal,dx23);
1444 ty = _mm_mul_ps(fscal,dy23);
1445 tz = _mm_mul_ps(fscal,dz23);
1447 /* Update vectorial force */
1448 fix2 = _mm_add_ps(fix2,tx);
1449 fiy2 = _mm_add_ps(fiy2,ty);
1450 fiz2 = _mm_add_ps(fiz2,tz);
1452 fjx3 = _mm_add_ps(fjx3,tx);
1453 fjy3 = _mm_add_ps(fjy3,ty);
1454 fjz3 = _mm_add_ps(fjz3,tz);
1456 /**************************
1457 * CALCULATE INTERACTIONS *
1458 **************************/
1460 /* COULOMB ELECTROSTATICS */
1461 velec = _mm_mul_ps(qq31,rinv31);
1462 felec = _mm_mul_ps(velec,rinvsq31);
1466 /* Calculate temporary vectorial force */
1467 tx = _mm_mul_ps(fscal,dx31);
1468 ty = _mm_mul_ps(fscal,dy31);
1469 tz = _mm_mul_ps(fscal,dz31);
1471 /* Update vectorial force */
1472 fix3 = _mm_add_ps(fix3,tx);
1473 fiy3 = _mm_add_ps(fiy3,ty);
1474 fiz3 = _mm_add_ps(fiz3,tz);
1476 fjx1 = _mm_add_ps(fjx1,tx);
1477 fjy1 = _mm_add_ps(fjy1,ty);
1478 fjz1 = _mm_add_ps(fjz1,tz);
1480 /**************************
1481 * CALCULATE INTERACTIONS *
1482 **************************/
1484 /* COULOMB ELECTROSTATICS */
1485 velec = _mm_mul_ps(qq32,rinv32);
1486 felec = _mm_mul_ps(velec,rinvsq32);
1490 /* Calculate temporary vectorial force */
1491 tx = _mm_mul_ps(fscal,dx32);
1492 ty = _mm_mul_ps(fscal,dy32);
1493 tz = _mm_mul_ps(fscal,dz32);
1495 /* Update vectorial force */
1496 fix3 = _mm_add_ps(fix3,tx);
1497 fiy3 = _mm_add_ps(fiy3,ty);
1498 fiz3 = _mm_add_ps(fiz3,tz);
1500 fjx2 = _mm_add_ps(fjx2,tx);
1501 fjy2 = _mm_add_ps(fjy2,ty);
1502 fjz2 = _mm_add_ps(fjz2,tz);
1504 /**************************
1505 * CALCULATE INTERACTIONS *
1506 **************************/
1508 /* COULOMB ELECTROSTATICS */
1509 velec = _mm_mul_ps(qq33,rinv33);
1510 felec = _mm_mul_ps(velec,rinvsq33);
1514 /* Calculate temporary vectorial force */
1515 tx = _mm_mul_ps(fscal,dx33);
1516 ty = _mm_mul_ps(fscal,dy33);
1517 tz = _mm_mul_ps(fscal,dz33);
1519 /* Update vectorial force */
1520 fix3 = _mm_add_ps(fix3,tx);
1521 fiy3 = _mm_add_ps(fiy3,ty);
1522 fiz3 = _mm_add_ps(fiz3,tz);
1524 fjx3 = _mm_add_ps(fjx3,tx);
1525 fjy3 = _mm_add_ps(fjy3,ty);
1526 fjz3 = _mm_add_ps(fjz3,tz);
1528 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1529 f+j_coord_offsetC,f+j_coord_offsetD,
1530 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1531 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1533 /* Inner loop uses 273 flops */
1536 if(jidx<j_index_end)
1539 /* Get j neighbor index, and coordinate index */
1541 jnrB = jjnr[jidx+1];
1542 jnrC = jjnr[jidx+2];
1543 jnrD = jjnr[jidx+3];
1545 /* Sign of each element will be negative for non-real atoms.
1546 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1547 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1549 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1550 jnrA = (jnrA>=0) ? jnrA : 0;
1551 jnrB = (jnrB>=0) ? jnrB : 0;
1552 jnrC = (jnrC>=0) ? jnrC : 0;
1553 jnrD = (jnrD>=0) ? jnrD : 0;
1555 j_coord_offsetA = DIM*jnrA;
1556 j_coord_offsetB = DIM*jnrB;
1557 j_coord_offsetC = DIM*jnrC;
1558 j_coord_offsetD = DIM*jnrD;
1560 /* load j atom coordinates */
1561 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1562 x+j_coord_offsetC,x+j_coord_offsetD,
1563 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1564 &jy2,&jz2,&jx3,&jy3,&jz3);
1566 /* Calculate displacement vector */
1567 dx00 = _mm_sub_ps(ix0,jx0);
1568 dy00 = _mm_sub_ps(iy0,jy0);
1569 dz00 = _mm_sub_ps(iz0,jz0);
1570 dx11 = _mm_sub_ps(ix1,jx1);
1571 dy11 = _mm_sub_ps(iy1,jy1);
1572 dz11 = _mm_sub_ps(iz1,jz1);
1573 dx12 = _mm_sub_ps(ix1,jx2);
1574 dy12 = _mm_sub_ps(iy1,jy2);
1575 dz12 = _mm_sub_ps(iz1,jz2);
1576 dx13 = _mm_sub_ps(ix1,jx3);
1577 dy13 = _mm_sub_ps(iy1,jy3);
1578 dz13 = _mm_sub_ps(iz1,jz3);
1579 dx21 = _mm_sub_ps(ix2,jx1);
1580 dy21 = _mm_sub_ps(iy2,jy1);
1581 dz21 = _mm_sub_ps(iz2,jz1);
1582 dx22 = _mm_sub_ps(ix2,jx2);
1583 dy22 = _mm_sub_ps(iy2,jy2);
1584 dz22 = _mm_sub_ps(iz2,jz2);
1585 dx23 = _mm_sub_ps(ix2,jx3);
1586 dy23 = _mm_sub_ps(iy2,jy3);
1587 dz23 = _mm_sub_ps(iz2,jz3);
1588 dx31 = _mm_sub_ps(ix3,jx1);
1589 dy31 = _mm_sub_ps(iy3,jy1);
1590 dz31 = _mm_sub_ps(iz3,jz1);
1591 dx32 = _mm_sub_ps(ix3,jx2);
1592 dy32 = _mm_sub_ps(iy3,jy2);
1593 dz32 = _mm_sub_ps(iz3,jz2);
1594 dx33 = _mm_sub_ps(ix3,jx3);
1595 dy33 = _mm_sub_ps(iy3,jy3);
1596 dz33 = _mm_sub_ps(iz3,jz3);
1598 /* Calculate squared distance and things based on it */
1599 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1600 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1601 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1602 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1603 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1604 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1605 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1606 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1607 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1608 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1610 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1611 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1612 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1613 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1614 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1615 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1616 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1617 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1618 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1620 rinvsq00 = gmx_mm_inv_ps(rsq00);
1621 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1622 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1623 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1624 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1625 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1626 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1627 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1628 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1629 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1631 fjx0 = _mm_setzero_ps();
1632 fjy0 = _mm_setzero_ps();
1633 fjz0 = _mm_setzero_ps();
1634 fjx1 = _mm_setzero_ps();
1635 fjy1 = _mm_setzero_ps();
1636 fjz1 = _mm_setzero_ps();
1637 fjx2 = _mm_setzero_ps();
1638 fjy2 = _mm_setzero_ps();
1639 fjz2 = _mm_setzero_ps();
1640 fjx3 = _mm_setzero_ps();
1641 fjy3 = _mm_setzero_ps();
1642 fjz3 = _mm_setzero_ps();
1644 /**************************
1645 * CALCULATE INTERACTIONS *
1646 **************************/
1648 /* LENNARD-JONES DISPERSION/REPULSION */
1650 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1651 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1655 fscal = _mm_andnot_ps(dummy_mask,fscal);
1657 /* Calculate temporary vectorial force */
1658 tx = _mm_mul_ps(fscal,dx00);
1659 ty = _mm_mul_ps(fscal,dy00);
1660 tz = _mm_mul_ps(fscal,dz00);
1662 /* Update vectorial force */
1663 fix0 = _mm_add_ps(fix0,tx);
1664 fiy0 = _mm_add_ps(fiy0,ty);
1665 fiz0 = _mm_add_ps(fiz0,tz);
1667 fjx0 = _mm_add_ps(fjx0,tx);
1668 fjy0 = _mm_add_ps(fjy0,ty);
1669 fjz0 = _mm_add_ps(fjz0,tz);
1671 /**************************
1672 * CALCULATE INTERACTIONS *
1673 **************************/
1675 /* COULOMB ELECTROSTATICS */
1676 velec = _mm_mul_ps(qq11,rinv11);
1677 felec = _mm_mul_ps(velec,rinvsq11);
1681 fscal = _mm_andnot_ps(dummy_mask,fscal);
1683 /* Calculate temporary vectorial force */
1684 tx = _mm_mul_ps(fscal,dx11);
1685 ty = _mm_mul_ps(fscal,dy11);
1686 tz = _mm_mul_ps(fscal,dz11);
1688 /* Update vectorial force */
1689 fix1 = _mm_add_ps(fix1,tx);
1690 fiy1 = _mm_add_ps(fiy1,ty);
1691 fiz1 = _mm_add_ps(fiz1,tz);
1693 fjx1 = _mm_add_ps(fjx1,tx);
1694 fjy1 = _mm_add_ps(fjy1,ty);
1695 fjz1 = _mm_add_ps(fjz1,tz);
1697 /**************************
1698 * CALCULATE INTERACTIONS *
1699 **************************/
1701 /* COULOMB ELECTROSTATICS */
1702 velec = _mm_mul_ps(qq12,rinv12);
1703 felec = _mm_mul_ps(velec,rinvsq12);
1707 fscal = _mm_andnot_ps(dummy_mask,fscal);
1709 /* Calculate temporary vectorial force */
1710 tx = _mm_mul_ps(fscal,dx12);
1711 ty = _mm_mul_ps(fscal,dy12);
1712 tz = _mm_mul_ps(fscal,dz12);
1714 /* Update vectorial force */
1715 fix1 = _mm_add_ps(fix1,tx);
1716 fiy1 = _mm_add_ps(fiy1,ty);
1717 fiz1 = _mm_add_ps(fiz1,tz);
1719 fjx2 = _mm_add_ps(fjx2,tx);
1720 fjy2 = _mm_add_ps(fjy2,ty);
1721 fjz2 = _mm_add_ps(fjz2,tz);
1723 /**************************
1724 * CALCULATE INTERACTIONS *
1725 **************************/
1727 /* COULOMB ELECTROSTATICS */
1728 velec = _mm_mul_ps(qq13,rinv13);
1729 felec = _mm_mul_ps(velec,rinvsq13);
1733 fscal = _mm_andnot_ps(dummy_mask,fscal);
1735 /* Calculate temporary vectorial force */
1736 tx = _mm_mul_ps(fscal,dx13);
1737 ty = _mm_mul_ps(fscal,dy13);
1738 tz = _mm_mul_ps(fscal,dz13);
1740 /* Update vectorial force */
1741 fix1 = _mm_add_ps(fix1,tx);
1742 fiy1 = _mm_add_ps(fiy1,ty);
1743 fiz1 = _mm_add_ps(fiz1,tz);
1745 fjx3 = _mm_add_ps(fjx3,tx);
1746 fjy3 = _mm_add_ps(fjy3,ty);
1747 fjz3 = _mm_add_ps(fjz3,tz);
1749 /**************************
1750 * CALCULATE INTERACTIONS *
1751 **************************/
1753 /* COULOMB ELECTROSTATICS */
1754 velec = _mm_mul_ps(qq21,rinv21);
1755 felec = _mm_mul_ps(velec,rinvsq21);
1759 fscal = _mm_andnot_ps(dummy_mask,fscal);
1761 /* Calculate temporary vectorial force */
1762 tx = _mm_mul_ps(fscal,dx21);
1763 ty = _mm_mul_ps(fscal,dy21);
1764 tz = _mm_mul_ps(fscal,dz21);
1766 /* Update vectorial force */
1767 fix2 = _mm_add_ps(fix2,tx);
1768 fiy2 = _mm_add_ps(fiy2,ty);
1769 fiz2 = _mm_add_ps(fiz2,tz);
1771 fjx1 = _mm_add_ps(fjx1,tx);
1772 fjy1 = _mm_add_ps(fjy1,ty);
1773 fjz1 = _mm_add_ps(fjz1,tz);
1775 /**************************
1776 * CALCULATE INTERACTIONS *
1777 **************************/
1779 /* COULOMB ELECTROSTATICS */
1780 velec = _mm_mul_ps(qq22,rinv22);
1781 felec = _mm_mul_ps(velec,rinvsq22);
1785 fscal = _mm_andnot_ps(dummy_mask,fscal);
1787 /* Calculate temporary vectorial force */
1788 tx = _mm_mul_ps(fscal,dx22);
1789 ty = _mm_mul_ps(fscal,dy22);
1790 tz = _mm_mul_ps(fscal,dz22);
1792 /* Update vectorial force */
1793 fix2 = _mm_add_ps(fix2,tx);
1794 fiy2 = _mm_add_ps(fiy2,ty);
1795 fiz2 = _mm_add_ps(fiz2,tz);
1797 fjx2 = _mm_add_ps(fjx2,tx);
1798 fjy2 = _mm_add_ps(fjy2,ty);
1799 fjz2 = _mm_add_ps(fjz2,tz);
1801 /**************************
1802 * CALCULATE INTERACTIONS *
1803 **************************/
1805 /* COULOMB ELECTROSTATICS */
1806 velec = _mm_mul_ps(qq23,rinv23);
1807 felec = _mm_mul_ps(velec,rinvsq23);
1811 fscal = _mm_andnot_ps(dummy_mask,fscal);
1813 /* Calculate temporary vectorial force */
1814 tx = _mm_mul_ps(fscal,dx23);
1815 ty = _mm_mul_ps(fscal,dy23);
1816 tz = _mm_mul_ps(fscal,dz23);
1818 /* Update vectorial force */
1819 fix2 = _mm_add_ps(fix2,tx);
1820 fiy2 = _mm_add_ps(fiy2,ty);
1821 fiz2 = _mm_add_ps(fiz2,tz);
1823 fjx3 = _mm_add_ps(fjx3,tx);
1824 fjy3 = _mm_add_ps(fjy3,ty);
1825 fjz3 = _mm_add_ps(fjz3,tz);
1827 /**************************
1828 * CALCULATE INTERACTIONS *
1829 **************************/
1831 /* COULOMB ELECTROSTATICS */
1832 velec = _mm_mul_ps(qq31,rinv31);
1833 felec = _mm_mul_ps(velec,rinvsq31);
1837 fscal = _mm_andnot_ps(dummy_mask,fscal);
1839 /* Calculate temporary vectorial force */
1840 tx = _mm_mul_ps(fscal,dx31);
1841 ty = _mm_mul_ps(fscal,dy31);
1842 tz = _mm_mul_ps(fscal,dz31);
1844 /* Update vectorial force */
1845 fix3 = _mm_add_ps(fix3,tx);
1846 fiy3 = _mm_add_ps(fiy3,ty);
1847 fiz3 = _mm_add_ps(fiz3,tz);
1849 fjx1 = _mm_add_ps(fjx1,tx);
1850 fjy1 = _mm_add_ps(fjy1,ty);
1851 fjz1 = _mm_add_ps(fjz1,tz);
1853 /**************************
1854 * CALCULATE INTERACTIONS *
1855 **************************/
1857 /* COULOMB ELECTROSTATICS */
1858 velec = _mm_mul_ps(qq32,rinv32);
1859 felec = _mm_mul_ps(velec,rinvsq32);
1863 fscal = _mm_andnot_ps(dummy_mask,fscal);
1865 /* Calculate temporary vectorial force */
1866 tx = _mm_mul_ps(fscal,dx32);
1867 ty = _mm_mul_ps(fscal,dy32);
1868 tz = _mm_mul_ps(fscal,dz32);
1870 /* Update vectorial force */
1871 fix3 = _mm_add_ps(fix3,tx);
1872 fiy3 = _mm_add_ps(fiy3,ty);
1873 fiz3 = _mm_add_ps(fiz3,tz);
1875 fjx2 = _mm_add_ps(fjx2,tx);
1876 fjy2 = _mm_add_ps(fjy2,ty);
1877 fjz2 = _mm_add_ps(fjz2,tz);
1879 /**************************
1880 * CALCULATE INTERACTIONS *
1881 **************************/
1883 /* COULOMB ELECTROSTATICS */
1884 velec = _mm_mul_ps(qq33,rinv33);
1885 felec = _mm_mul_ps(velec,rinvsq33);
1889 fscal = _mm_andnot_ps(dummy_mask,fscal);
1891 /* Calculate temporary vectorial force */
1892 tx = _mm_mul_ps(fscal,dx33);
1893 ty = _mm_mul_ps(fscal,dy33);
1894 tz = _mm_mul_ps(fscal,dz33);
1896 /* Update vectorial force */
1897 fix3 = _mm_add_ps(fix3,tx);
1898 fiy3 = _mm_add_ps(fiy3,ty);
1899 fiz3 = _mm_add_ps(fiz3,tz);
1901 fjx3 = _mm_add_ps(fjx3,tx);
1902 fjy3 = _mm_add_ps(fjy3,ty);
1903 fjz3 = _mm_add_ps(fjz3,tz);
1905 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1906 f+j_coord_offsetC,f+j_coord_offsetD,
1907 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1908 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1910 /* Inner loop uses 273 flops */
1913 /* End of innermost loop */
1915 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1916 f+i_coord_offset,fshift+i_shift_offset);
1918 /* Increment number of inner iterations */
1919 inneriter += j_index_end - j_index_start;
1921 /* Outer loop uses 36 flops */
1924 /* Increment number of outer iterations */
1927 /* Update outer/inner flops */
1929 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*36 + inneriter*273);