2 * Note: this file was generated by the Gromacs sse2_single kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_sse2_single.h"
34 #include "kernelutil_x86_sse2_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW4W4_VF_sse2_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: None
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEw_VdwNone_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 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 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
72 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
74 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
75 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
76 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
77 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
78 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
79 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
80 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
81 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
82 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
83 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
84 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
85 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
86 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
87 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
88 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
89 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
90 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
93 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
95 __m128 dummy_mask,cutoff_mask;
96 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
97 __m128 one = _mm_set1_ps(1.0);
98 __m128 two = _mm_set1_ps(2.0);
104 jindex = nlist->jindex;
106 shiftidx = nlist->shift;
108 shiftvec = fr->shift_vec[0];
109 fshift = fr->fshift[0];
110 facel = _mm_set1_ps(fr->epsfac);
111 charge = mdatoms->chargeA;
113 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
114 ewtab = fr->ic->tabq_coul_FDV0;
115 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
116 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
118 /* Setup water-specific parameters */
119 inr = nlist->iinr[0];
120 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
121 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
122 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
124 jq1 = _mm_set1_ps(charge[inr+1]);
125 jq2 = _mm_set1_ps(charge[inr+2]);
126 jq3 = _mm_set1_ps(charge[inr+3]);
127 qq11 = _mm_mul_ps(iq1,jq1);
128 qq12 = _mm_mul_ps(iq1,jq2);
129 qq13 = _mm_mul_ps(iq1,jq3);
130 qq21 = _mm_mul_ps(iq2,jq1);
131 qq22 = _mm_mul_ps(iq2,jq2);
132 qq23 = _mm_mul_ps(iq2,jq3);
133 qq31 = _mm_mul_ps(iq3,jq1);
134 qq32 = _mm_mul_ps(iq3,jq2);
135 qq33 = _mm_mul_ps(iq3,jq3);
137 /* Avoid stupid compiler warnings */
138 jnrA = jnrB = jnrC = jnrD = 0;
147 for(iidx=0;iidx<4*DIM;iidx++)
152 /* Start outer loop over neighborlists */
153 for(iidx=0; iidx<nri; iidx++)
155 /* Load shift vector for this list */
156 i_shift_offset = DIM*shiftidx[iidx];
158 /* Load limits for loop over neighbors */
159 j_index_start = jindex[iidx];
160 j_index_end = jindex[iidx+1];
162 /* Get outer coordinate index */
164 i_coord_offset = DIM*inr;
166 /* Load i particle coords and add shift vector */
167 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
168 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
170 fix1 = _mm_setzero_ps();
171 fiy1 = _mm_setzero_ps();
172 fiz1 = _mm_setzero_ps();
173 fix2 = _mm_setzero_ps();
174 fiy2 = _mm_setzero_ps();
175 fiz2 = _mm_setzero_ps();
176 fix3 = _mm_setzero_ps();
177 fiy3 = _mm_setzero_ps();
178 fiz3 = _mm_setzero_ps();
180 /* Reset potential sums */
181 velecsum = _mm_setzero_ps();
183 /* Start inner kernel loop */
184 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
187 /* Get j neighbor index, and coordinate index */
192 j_coord_offsetA = DIM*jnrA;
193 j_coord_offsetB = DIM*jnrB;
194 j_coord_offsetC = DIM*jnrC;
195 j_coord_offsetD = DIM*jnrD;
197 /* load j atom coordinates */
198 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
199 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
200 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
202 /* Calculate displacement vector */
203 dx11 = _mm_sub_ps(ix1,jx1);
204 dy11 = _mm_sub_ps(iy1,jy1);
205 dz11 = _mm_sub_ps(iz1,jz1);
206 dx12 = _mm_sub_ps(ix1,jx2);
207 dy12 = _mm_sub_ps(iy1,jy2);
208 dz12 = _mm_sub_ps(iz1,jz2);
209 dx13 = _mm_sub_ps(ix1,jx3);
210 dy13 = _mm_sub_ps(iy1,jy3);
211 dz13 = _mm_sub_ps(iz1,jz3);
212 dx21 = _mm_sub_ps(ix2,jx1);
213 dy21 = _mm_sub_ps(iy2,jy1);
214 dz21 = _mm_sub_ps(iz2,jz1);
215 dx22 = _mm_sub_ps(ix2,jx2);
216 dy22 = _mm_sub_ps(iy2,jy2);
217 dz22 = _mm_sub_ps(iz2,jz2);
218 dx23 = _mm_sub_ps(ix2,jx3);
219 dy23 = _mm_sub_ps(iy2,jy3);
220 dz23 = _mm_sub_ps(iz2,jz3);
221 dx31 = _mm_sub_ps(ix3,jx1);
222 dy31 = _mm_sub_ps(iy3,jy1);
223 dz31 = _mm_sub_ps(iz3,jz1);
224 dx32 = _mm_sub_ps(ix3,jx2);
225 dy32 = _mm_sub_ps(iy3,jy2);
226 dz32 = _mm_sub_ps(iz3,jz2);
227 dx33 = _mm_sub_ps(ix3,jx3);
228 dy33 = _mm_sub_ps(iy3,jy3);
229 dz33 = _mm_sub_ps(iz3,jz3);
231 /* Calculate squared distance and things based on it */
232 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
233 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
234 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
235 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
236 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
237 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
238 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
239 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
240 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
242 rinv11 = gmx_mm_invsqrt_ps(rsq11);
243 rinv12 = gmx_mm_invsqrt_ps(rsq12);
244 rinv13 = gmx_mm_invsqrt_ps(rsq13);
245 rinv21 = gmx_mm_invsqrt_ps(rsq21);
246 rinv22 = gmx_mm_invsqrt_ps(rsq22);
247 rinv23 = gmx_mm_invsqrt_ps(rsq23);
248 rinv31 = gmx_mm_invsqrt_ps(rsq31);
249 rinv32 = gmx_mm_invsqrt_ps(rsq32);
250 rinv33 = gmx_mm_invsqrt_ps(rsq33);
252 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
253 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
254 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
255 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
256 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
257 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
258 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
259 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
260 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
262 fjx1 = _mm_setzero_ps();
263 fjy1 = _mm_setzero_ps();
264 fjz1 = _mm_setzero_ps();
265 fjx2 = _mm_setzero_ps();
266 fjy2 = _mm_setzero_ps();
267 fjz2 = _mm_setzero_ps();
268 fjx3 = _mm_setzero_ps();
269 fjy3 = _mm_setzero_ps();
270 fjz3 = _mm_setzero_ps();
272 /**************************
273 * CALCULATE INTERACTIONS *
274 **************************/
276 r11 = _mm_mul_ps(rsq11,rinv11);
278 /* EWALD ELECTROSTATICS */
280 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
281 ewrt = _mm_mul_ps(r11,ewtabscale);
282 ewitab = _mm_cvttps_epi32(ewrt);
283 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
284 ewitab = _mm_slli_epi32(ewitab,2);
285 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
286 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
287 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
288 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
289 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
290 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
291 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
292 velec = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
293 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
295 /* Update potential sum for this i atom from the interaction with this j atom. */
296 velecsum = _mm_add_ps(velecsum,velec);
300 /* Calculate temporary vectorial force */
301 tx = _mm_mul_ps(fscal,dx11);
302 ty = _mm_mul_ps(fscal,dy11);
303 tz = _mm_mul_ps(fscal,dz11);
305 /* Update vectorial force */
306 fix1 = _mm_add_ps(fix1,tx);
307 fiy1 = _mm_add_ps(fiy1,ty);
308 fiz1 = _mm_add_ps(fiz1,tz);
310 fjx1 = _mm_add_ps(fjx1,tx);
311 fjy1 = _mm_add_ps(fjy1,ty);
312 fjz1 = _mm_add_ps(fjz1,tz);
314 /**************************
315 * CALCULATE INTERACTIONS *
316 **************************/
318 r12 = _mm_mul_ps(rsq12,rinv12);
320 /* EWALD ELECTROSTATICS */
322 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
323 ewrt = _mm_mul_ps(r12,ewtabscale);
324 ewitab = _mm_cvttps_epi32(ewrt);
325 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
326 ewitab = _mm_slli_epi32(ewitab,2);
327 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
328 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
329 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
330 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
331 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
332 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
333 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
334 velec = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
335 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
337 /* Update potential sum for this i atom from the interaction with this j atom. */
338 velecsum = _mm_add_ps(velecsum,velec);
342 /* Calculate temporary vectorial force */
343 tx = _mm_mul_ps(fscal,dx12);
344 ty = _mm_mul_ps(fscal,dy12);
345 tz = _mm_mul_ps(fscal,dz12);
347 /* Update vectorial force */
348 fix1 = _mm_add_ps(fix1,tx);
349 fiy1 = _mm_add_ps(fiy1,ty);
350 fiz1 = _mm_add_ps(fiz1,tz);
352 fjx2 = _mm_add_ps(fjx2,tx);
353 fjy2 = _mm_add_ps(fjy2,ty);
354 fjz2 = _mm_add_ps(fjz2,tz);
356 /**************************
357 * CALCULATE INTERACTIONS *
358 **************************/
360 r13 = _mm_mul_ps(rsq13,rinv13);
362 /* EWALD ELECTROSTATICS */
364 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
365 ewrt = _mm_mul_ps(r13,ewtabscale);
366 ewitab = _mm_cvttps_epi32(ewrt);
367 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
368 ewitab = _mm_slli_epi32(ewitab,2);
369 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
370 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
371 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
372 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
373 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
374 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
375 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
376 velec = _mm_mul_ps(qq13,_mm_sub_ps(rinv13,velec));
377 felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
379 /* Update potential sum for this i atom from the interaction with this j atom. */
380 velecsum = _mm_add_ps(velecsum,velec);
384 /* Calculate temporary vectorial force */
385 tx = _mm_mul_ps(fscal,dx13);
386 ty = _mm_mul_ps(fscal,dy13);
387 tz = _mm_mul_ps(fscal,dz13);
389 /* Update vectorial force */
390 fix1 = _mm_add_ps(fix1,tx);
391 fiy1 = _mm_add_ps(fiy1,ty);
392 fiz1 = _mm_add_ps(fiz1,tz);
394 fjx3 = _mm_add_ps(fjx3,tx);
395 fjy3 = _mm_add_ps(fjy3,ty);
396 fjz3 = _mm_add_ps(fjz3,tz);
398 /**************************
399 * CALCULATE INTERACTIONS *
400 **************************/
402 r21 = _mm_mul_ps(rsq21,rinv21);
404 /* EWALD ELECTROSTATICS */
406 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
407 ewrt = _mm_mul_ps(r21,ewtabscale);
408 ewitab = _mm_cvttps_epi32(ewrt);
409 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
410 ewitab = _mm_slli_epi32(ewitab,2);
411 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
412 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
413 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
414 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
415 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
416 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
417 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
418 velec = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec));
419 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
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 r22 = _mm_mul_ps(rsq22,rinv22);
446 /* EWALD ELECTROSTATICS */
448 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
449 ewrt = _mm_mul_ps(r22,ewtabscale);
450 ewitab = _mm_cvttps_epi32(ewrt);
451 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
452 ewitab = _mm_slli_epi32(ewitab,2);
453 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
454 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
455 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
456 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
457 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
458 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
459 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
460 velec = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
461 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
463 /* Update potential sum for this i atom from the interaction with this j atom. */
464 velecsum = _mm_add_ps(velecsum,velec);
468 /* Calculate temporary vectorial force */
469 tx = _mm_mul_ps(fscal,dx22);
470 ty = _mm_mul_ps(fscal,dy22);
471 tz = _mm_mul_ps(fscal,dz22);
473 /* Update vectorial force */
474 fix2 = _mm_add_ps(fix2,tx);
475 fiy2 = _mm_add_ps(fiy2,ty);
476 fiz2 = _mm_add_ps(fiz2,tz);
478 fjx2 = _mm_add_ps(fjx2,tx);
479 fjy2 = _mm_add_ps(fjy2,ty);
480 fjz2 = _mm_add_ps(fjz2,tz);
482 /**************************
483 * CALCULATE INTERACTIONS *
484 **************************/
486 r23 = _mm_mul_ps(rsq23,rinv23);
488 /* EWALD ELECTROSTATICS */
490 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
491 ewrt = _mm_mul_ps(r23,ewtabscale);
492 ewitab = _mm_cvttps_epi32(ewrt);
493 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
494 ewitab = _mm_slli_epi32(ewitab,2);
495 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
496 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
497 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
498 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
499 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
500 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
501 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
502 velec = _mm_mul_ps(qq23,_mm_sub_ps(rinv23,velec));
503 felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
505 /* Update potential sum for this i atom from the interaction with this j atom. */
506 velecsum = _mm_add_ps(velecsum,velec);
510 /* Calculate temporary vectorial force */
511 tx = _mm_mul_ps(fscal,dx23);
512 ty = _mm_mul_ps(fscal,dy23);
513 tz = _mm_mul_ps(fscal,dz23);
515 /* Update vectorial force */
516 fix2 = _mm_add_ps(fix2,tx);
517 fiy2 = _mm_add_ps(fiy2,ty);
518 fiz2 = _mm_add_ps(fiz2,tz);
520 fjx3 = _mm_add_ps(fjx3,tx);
521 fjy3 = _mm_add_ps(fjy3,ty);
522 fjz3 = _mm_add_ps(fjz3,tz);
524 /**************************
525 * CALCULATE INTERACTIONS *
526 **************************/
528 r31 = _mm_mul_ps(rsq31,rinv31);
530 /* EWALD ELECTROSTATICS */
532 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
533 ewrt = _mm_mul_ps(r31,ewtabscale);
534 ewitab = _mm_cvttps_epi32(ewrt);
535 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
536 ewitab = _mm_slli_epi32(ewitab,2);
537 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
538 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
539 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
540 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
541 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
542 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
543 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
544 velec = _mm_mul_ps(qq31,_mm_sub_ps(rinv31,velec));
545 felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
547 /* Update potential sum for this i atom from the interaction with this j atom. */
548 velecsum = _mm_add_ps(velecsum,velec);
552 /* Calculate temporary vectorial force */
553 tx = _mm_mul_ps(fscal,dx31);
554 ty = _mm_mul_ps(fscal,dy31);
555 tz = _mm_mul_ps(fscal,dz31);
557 /* Update vectorial force */
558 fix3 = _mm_add_ps(fix3,tx);
559 fiy3 = _mm_add_ps(fiy3,ty);
560 fiz3 = _mm_add_ps(fiz3,tz);
562 fjx1 = _mm_add_ps(fjx1,tx);
563 fjy1 = _mm_add_ps(fjy1,ty);
564 fjz1 = _mm_add_ps(fjz1,tz);
566 /**************************
567 * CALCULATE INTERACTIONS *
568 **************************/
570 r32 = _mm_mul_ps(rsq32,rinv32);
572 /* EWALD ELECTROSTATICS */
574 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
575 ewrt = _mm_mul_ps(r32,ewtabscale);
576 ewitab = _mm_cvttps_epi32(ewrt);
577 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
578 ewitab = _mm_slli_epi32(ewitab,2);
579 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
580 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
581 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
582 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
583 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
584 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
585 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
586 velec = _mm_mul_ps(qq32,_mm_sub_ps(rinv32,velec));
587 felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
589 /* Update potential sum for this i atom from the interaction with this j atom. */
590 velecsum = _mm_add_ps(velecsum,velec);
594 /* Calculate temporary vectorial force */
595 tx = _mm_mul_ps(fscal,dx32);
596 ty = _mm_mul_ps(fscal,dy32);
597 tz = _mm_mul_ps(fscal,dz32);
599 /* Update vectorial force */
600 fix3 = _mm_add_ps(fix3,tx);
601 fiy3 = _mm_add_ps(fiy3,ty);
602 fiz3 = _mm_add_ps(fiz3,tz);
604 fjx2 = _mm_add_ps(fjx2,tx);
605 fjy2 = _mm_add_ps(fjy2,ty);
606 fjz2 = _mm_add_ps(fjz2,tz);
608 /**************************
609 * CALCULATE INTERACTIONS *
610 **************************/
612 r33 = _mm_mul_ps(rsq33,rinv33);
614 /* EWALD ELECTROSTATICS */
616 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
617 ewrt = _mm_mul_ps(r33,ewtabscale);
618 ewitab = _mm_cvttps_epi32(ewrt);
619 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
620 ewitab = _mm_slli_epi32(ewitab,2);
621 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
622 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
623 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
624 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
625 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
626 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
627 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
628 velec = _mm_mul_ps(qq33,_mm_sub_ps(rinv33,velec));
629 felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
631 /* Update potential sum for this i atom from the interaction with this j atom. */
632 velecsum = _mm_add_ps(velecsum,velec);
636 /* Calculate temporary vectorial force */
637 tx = _mm_mul_ps(fscal,dx33);
638 ty = _mm_mul_ps(fscal,dy33);
639 tz = _mm_mul_ps(fscal,dz33);
641 /* Update vectorial force */
642 fix3 = _mm_add_ps(fix3,tx);
643 fiy3 = _mm_add_ps(fiy3,ty);
644 fiz3 = _mm_add_ps(fiz3,tz);
646 fjx3 = _mm_add_ps(fjx3,tx);
647 fjy3 = _mm_add_ps(fjy3,ty);
648 fjz3 = _mm_add_ps(fjz3,tz);
650 fjptrA = f+j_coord_offsetA;
651 fjptrB = f+j_coord_offsetB;
652 fjptrC = f+j_coord_offsetC;
653 fjptrD = f+j_coord_offsetD;
655 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
656 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
658 /* Inner loop uses 369 flops */
664 /* Get j neighbor index, and coordinate index */
665 jnrlistA = jjnr[jidx];
666 jnrlistB = jjnr[jidx+1];
667 jnrlistC = jjnr[jidx+2];
668 jnrlistD = jjnr[jidx+3];
669 /* Sign of each element will be negative for non-real atoms.
670 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
671 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
673 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
674 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
675 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
676 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
677 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
678 j_coord_offsetA = DIM*jnrA;
679 j_coord_offsetB = DIM*jnrB;
680 j_coord_offsetC = DIM*jnrC;
681 j_coord_offsetD = DIM*jnrD;
683 /* load j atom coordinates */
684 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
685 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
686 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
688 /* Calculate displacement vector */
689 dx11 = _mm_sub_ps(ix1,jx1);
690 dy11 = _mm_sub_ps(iy1,jy1);
691 dz11 = _mm_sub_ps(iz1,jz1);
692 dx12 = _mm_sub_ps(ix1,jx2);
693 dy12 = _mm_sub_ps(iy1,jy2);
694 dz12 = _mm_sub_ps(iz1,jz2);
695 dx13 = _mm_sub_ps(ix1,jx3);
696 dy13 = _mm_sub_ps(iy1,jy3);
697 dz13 = _mm_sub_ps(iz1,jz3);
698 dx21 = _mm_sub_ps(ix2,jx1);
699 dy21 = _mm_sub_ps(iy2,jy1);
700 dz21 = _mm_sub_ps(iz2,jz1);
701 dx22 = _mm_sub_ps(ix2,jx2);
702 dy22 = _mm_sub_ps(iy2,jy2);
703 dz22 = _mm_sub_ps(iz2,jz2);
704 dx23 = _mm_sub_ps(ix2,jx3);
705 dy23 = _mm_sub_ps(iy2,jy3);
706 dz23 = _mm_sub_ps(iz2,jz3);
707 dx31 = _mm_sub_ps(ix3,jx1);
708 dy31 = _mm_sub_ps(iy3,jy1);
709 dz31 = _mm_sub_ps(iz3,jz1);
710 dx32 = _mm_sub_ps(ix3,jx2);
711 dy32 = _mm_sub_ps(iy3,jy2);
712 dz32 = _mm_sub_ps(iz3,jz2);
713 dx33 = _mm_sub_ps(ix3,jx3);
714 dy33 = _mm_sub_ps(iy3,jy3);
715 dz33 = _mm_sub_ps(iz3,jz3);
717 /* Calculate squared distance and things based on it */
718 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
719 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
720 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
721 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
722 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
723 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
724 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
725 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
726 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
728 rinv11 = gmx_mm_invsqrt_ps(rsq11);
729 rinv12 = gmx_mm_invsqrt_ps(rsq12);
730 rinv13 = gmx_mm_invsqrt_ps(rsq13);
731 rinv21 = gmx_mm_invsqrt_ps(rsq21);
732 rinv22 = gmx_mm_invsqrt_ps(rsq22);
733 rinv23 = gmx_mm_invsqrt_ps(rsq23);
734 rinv31 = gmx_mm_invsqrt_ps(rsq31);
735 rinv32 = gmx_mm_invsqrt_ps(rsq32);
736 rinv33 = gmx_mm_invsqrt_ps(rsq33);
738 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
739 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
740 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
741 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
742 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
743 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
744 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
745 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
746 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
748 fjx1 = _mm_setzero_ps();
749 fjy1 = _mm_setzero_ps();
750 fjz1 = _mm_setzero_ps();
751 fjx2 = _mm_setzero_ps();
752 fjy2 = _mm_setzero_ps();
753 fjz2 = _mm_setzero_ps();
754 fjx3 = _mm_setzero_ps();
755 fjy3 = _mm_setzero_ps();
756 fjz3 = _mm_setzero_ps();
758 /**************************
759 * CALCULATE INTERACTIONS *
760 **************************/
762 r11 = _mm_mul_ps(rsq11,rinv11);
763 r11 = _mm_andnot_ps(dummy_mask,r11);
765 /* EWALD ELECTROSTATICS */
767 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
768 ewrt = _mm_mul_ps(r11,ewtabscale);
769 ewitab = _mm_cvttps_epi32(ewrt);
770 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
771 ewitab = _mm_slli_epi32(ewitab,2);
772 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
773 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
774 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
775 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
776 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
777 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
778 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
779 velec = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
780 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
782 /* Update potential sum for this i atom from the interaction with this j atom. */
783 velec = _mm_andnot_ps(dummy_mask,velec);
784 velecsum = _mm_add_ps(velecsum,velec);
788 fscal = _mm_andnot_ps(dummy_mask,fscal);
790 /* Calculate temporary vectorial force */
791 tx = _mm_mul_ps(fscal,dx11);
792 ty = _mm_mul_ps(fscal,dy11);
793 tz = _mm_mul_ps(fscal,dz11);
795 /* Update vectorial force */
796 fix1 = _mm_add_ps(fix1,tx);
797 fiy1 = _mm_add_ps(fiy1,ty);
798 fiz1 = _mm_add_ps(fiz1,tz);
800 fjx1 = _mm_add_ps(fjx1,tx);
801 fjy1 = _mm_add_ps(fjy1,ty);
802 fjz1 = _mm_add_ps(fjz1,tz);
804 /**************************
805 * CALCULATE INTERACTIONS *
806 **************************/
808 r12 = _mm_mul_ps(rsq12,rinv12);
809 r12 = _mm_andnot_ps(dummy_mask,r12);
811 /* EWALD ELECTROSTATICS */
813 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
814 ewrt = _mm_mul_ps(r12,ewtabscale);
815 ewitab = _mm_cvttps_epi32(ewrt);
816 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
817 ewitab = _mm_slli_epi32(ewitab,2);
818 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
819 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
820 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
821 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
822 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
823 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
824 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
825 velec = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
826 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
828 /* Update potential sum for this i atom from the interaction with this j atom. */
829 velec = _mm_andnot_ps(dummy_mask,velec);
830 velecsum = _mm_add_ps(velecsum,velec);
834 fscal = _mm_andnot_ps(dummy_mask,fscal);
836 /* Calculate temporary vectorial force */
837 tx = _mm_mul_ps(fscal,dx12);
838 ty = _mm_mul_ps(fscal,dy12);
839 tz = _mm_mul_ps(fscal,dz12);
841 /* Update vectorial force */
842 fix1 = _mm_add_ps(fix1,tx);
843 fiy1 = _mm_add_ps(fiy1,ty);
844 fiz1 = _mm_add_ps(fiz1,tz);
846 fjx2 = _mm_add_ps(fjx2,tx);
847 fjy2 = _mm_add_ps(fjy2,ty);
848 fjz2 = _mm_add_ps(fjz2,tz);
850 /**************************
851 * CALCULATE INTERACTIONS *
852 **************************/
854 r13 = _mm_mul_ps(rsq13,rinv13);
855 r13 = _mm_andnot_ps(dummy_mask,r13);
857 /* EWALD ELECTROSTATICS */
859 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
860 ewrt = _mm_mul_ps(r13,ewtabscale);
861 ewitab = _mm_cvttps_epi32(ewrt);
862 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
863 ewitab = _mm_slli_epi32(ewitab,2);
864 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
865 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
866 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
867 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
868 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
869 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
870 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
871 velec = _mm_mul_ps(qq13,_mm_sub_ps(rinv13,velec));
872 felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
874 /* Update potential sum for this i atom from the interaction with this j atom. */
875 velec = _mm_andnot_ps(dummy_mask,velec);
876 velecsum = _mm_add_ps(velecsum,velec);
880 fscal = _mm_andnot_ps(dummy_mask,fscal);
882 /* Calculate temporary vectorial force */
883 tx = _mm_mul_ps(fscal,dx13);
884 ty = _mm_mul_ps(fscal,dy13);
885 tz = _mm_mul_ps(fscal,dz13);
887 /* Update vectorial force */
888 fix1 = _mm_add_ps(fix1,tx);
889 fiy1 = _mm_add_ps(fiy1,ty);
890 fiz1 = _mm_add_ps(fiz1,tz);
892 fjx3 = _mm_add_ps(fjx3,tx);
893 fjy3 = _mm_add_ps(fjy3,ty);
894 fjz3 = _mm_add_ps(fjz3,tz);
896 /**************************
897 * CALCULATE INTERACTIONS *
898 **************************/
900 r21 = _mm_mul_ps(rsq21,rinv21);
901 r21 = _mm_andnot_ps(dummy_mask,r21);
903 /* EWALD ELECTROSTATICS */
905 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
906 ewrt = _mm_mul_ps(r21,ewtabscale);
907 ewitab = _mm_cvttps_epi32(ewrt);
908 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
909 ewitab = _mm_slli_epi32(ewitab,2);
910 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
911 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
912 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
913 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
914 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
915 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
916 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
917 velec = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec));
918 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
920 /* Update potential sum for this i atom from the interaction with this j atom. */
921 velec = _mm_andnot_ps(dummy_mask,velec);
922 velecsum = _mm_add_ps(velecsum,velec);
926 fscal = _mm_andnot_ps(dummy_mask,fscal);
928 /* Calculate temporary vectorial force */
929 tx = _mm_mul_ps(fscal,dx21);
930 ty = _mm_mul_ps(fscal,dy21);
931 tz = _mm_mul_ps(fscal,dz21);
933 /* Update vectorial force */
934 fix2 = _mm_add_ps(fix2,tx);
935 fiy2 = _mm_add_ps(fiy2,ty);
936 fiz2 = _mm_add_ps(fiz2,tz);
938 fjx1 = _mm_add_ps(fjx1,tx);
939 fjy1 = _mm_add_ps(fjy1,ty);
940 fjz1 = _mm_add_ps(fjz1,tz);
942 /**************************
943 * CALCULATE INTERACTIONS *
944 **************************/
946 r22 = _mm_mul_ps(rsq22,rinv22);
947 r22 = _mm_andnot_ps(dummy_mask,r22);
949 /* EWALD ELECTROSTATICS */
951 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
952 ewrt = _mm_mul_ps(r22,ewtabscale);
953 ewitab = _mm_cvttps_epi32(ewrt);
954 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
955 ewitab = _mm_slli_epi32(ewitab,2);
956 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
957 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
958 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
959 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
960 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
961 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
962 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
963 velec = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
964 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
966 /* Update potential sum for this i atom from the interaction with this j atom. */
967 velec = _mm_andnot_ps(dummy_mask,velec);
968 velecsum = _mm_add_ps(velecsum,velec);
972 fscal = _mm_andnot_ps(dummy_mask,fscal);
974 /* Calculate temporary vectorial force */
975 tx = _mm_mul_ps(fscal,dx22);
976 ty = _mm_mul_ps(fscal,dy22);
977 tz = _mm_mul_ps(fscal,dz22);
979 /* Update vectorial force */
980 fix2 = _mm_add_ps(fix2,tx);
981 fiy2 = _mm_add_ps(fiy2,ty);
982 fiz2 = _mm_add_ps(fiz2,tz);
984 fjx2 = _mm_add_ps(fjx2,tx);
985 fjy2 = _mm_add_ps(fjy2,ty);
986 fjz2 = _mm_add_ps(fjz2,tz);
988 /**************************
989 * CALCULATE INTERACTIONS *
990 **************************/
992 r23 = _mm_mul_ps(rsq23,rinv23);
993 r23 = _mm_andnot_ps(dummy_mask,r23);
995 /* EWALD ELECTROSTATICS */
997 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
998 ewrt = _mm_mul_ps(r23,ewtabscale);
999 ewitab = _mm_cvttps_epi32(ewrt);
1000 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1001 ewitab = _mm_slli_epi32(ewitab,2);
1002 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1003 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1004 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1005 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1006 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1007 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1008 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1009 velec = _mm_mul_ps(qq23,_mm_sub_ps(rinv23,velec));
1010 felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
1012 /* Update potential sum for this i atom from the interaction with this j atom. */
1013 velec = _mm_andnot_ps(dummy_mask,velec);
1014 velecsum = _mm_add_ps(velecsum,velec);
1018 fscal = _mm_andnot_ps(dummy_mask,fscal);
1020 /* Calculate temporary vectorial force */
1021 tx = _mm_mul_ps(fscal,dx23);
1022 ty = _mm_mul_ps(fscal,dy23);
1023 tz = _mm_mul_ps(fscal,dz23);
1025 /* Update vectorial force */
1026 fix2 = _mm_add_ps(fix2,tx);
1027 fiy2 = _mm_add_ps(fiy2,ty);
1028 fiz2 = _mm_add_ps(fiz2,tz);
1030 fjx3 = _mm_add_ps(fjx3,tx);
1031 fjy3 = _mm_add_ps(fjy3,ty);
1032 fjz3 = _mm_add_ps(fjz3,tz);
1034 /**************************
1035 * CALCULATE INTERACTIONS *
1036 **************************/
1038 r31 = _mm_mul_ps(rsq31,rinv31);
1039 r31 = _mm_andnot_ps(dummy_mask,r31);
1041 /* EWALD ELECTROSTATICS */
1043 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1044 ewrt = _mm_mul_ps(r31,ewtabscale);
1045 ewitab = _mm_cvttps_epi32(ewrt);
1046 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1047 ewitab = _mm_slli_epi32(ewitab,2);
1048 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1049 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1050 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1051 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1052 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1053 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1054 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1055 velec = _mm_mul_ps(qq31,_mm_sub_ps(rinv31,velec));
1056 felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
1058 /* Update potential sum for this i atom from the interaction with this j atom. */
1059 velec = _mm_andnot_ps(dummy_mask,velec);
1060 velecsum = _mm_add_ps(velecsum,velec);
1064 fscal = _mm_andnot_ps(dummy_mask,fscal);
1066 /* Calculate temporary vectorial force */
1067 tx = _mm_mul_ps(fscal,dx31);
1068 ty = _mm_mul_ps(fscal,dy31);
1069 tz = _mm_mul_ps(fscal,dz31);
1071 /* Update vectorial force */
1072 fix3 = _mm_add_ps(fix3,tx);
1073 fiy3 = _mm_add_ps(fiy3,ty);
1074 fiz3 = _mm_add_ps(fiz3,tz);
1076 fjx1 = _mm_add_ps(fjx1,tx);
1077 fjy1 = _mm_add_ps(fjy1,ty);
1078 fjz1 = _mm_add_ps(fjz1,tz);
1080 /**************************
1081 * CALCULATE INTERACTIONS *
1082 **************************/
1084 r32 = _mm_mul_ps(rsq32,rinv32);
1085 r32 = _mm_andnot_ps(dummy_mask,r32);
1087 /* EWALD ELECTROSTATICS */
1089 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1090 ewrt = _mm_mul_ps(r32,ewtabscale);
1091 ewitab = _mm_cvttps_epi32(ewrt);
1092 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1093 ewitab = _mm_slli_epi32(ewitab,2);
1094 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1095 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1096 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1097 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1098 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1099 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1100 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1101 velec = _mm_mul_ps(qq32,_mm_sub_ps(rinv32,velec));
1102 felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
1104 /* Update potential sum for this i atom from the interaction with this j atom. */
1105 velec = _mm_andnot_ps(dummy_mask,velec);
1106 velecsum = _mm_add_ps(velecsum,velec);
1110 fscal = _mm_andnot_ps(dummy_mask,fscal);
1112 /* Calculate temporary vectorial force */
1113 tx = _mm_mul_ps(fscal,dx32);
1114 ty = _mm_mul_ps(fscal,dy32);
1115 tz = _mm_mul_ps(fscal,dz32);
1117 /* Update vectorial force */
1118 fix3 = _mm_add_ps(fix3,tx);
1119 fiy3 = _mm_add_ps(fiy3,ty);
1120 fiz3 = _mm_add_ps(fiz3,tz);
1122 fjx2 = _mm_add_ps(fjx2,tx);
1123 fjy2 = _mm_add_ps(fjy2,ty);
1124 fjz2 = _mm_add_ps(fjz2,tz);
1126 /**************************
1127 * CALCULATE INTERACTIONS *
1128 **************************/
1130 r33 = _mm_mul_ps(rsq33,rinv33);
1131 r33 = _mm_andnot_ps(dummy_mask,r33);
1133 /* EWALD ELECTROSTATICS */
1135 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1136 ewrt = _mm_mul_ps(r33,ewtabscale);
1137 ewitab = _mm_cvttps_epi32(ewrt);
1138 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1139 ewitab = _mm_slli_epi32(ewitab,2);
1140 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1141 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1142 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1143 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1144 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1145 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1146 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1147 velec = _mm_mul_ps(qq33,_mm_sub_ps(rinv33,velec));
1148 felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
1150 /* Update potential sum for this i atom from the interaction with this j atom. */
1151 velec = _mm_andnot_ps(dummy_mask,velec);
1152 velecsum = _mm_add_ps(velecsum,velec);
1156 fscal = _mm_andnot_ps(dummy_mask,fscal);
1158 /* Calculate temporary vectorial force */
1159 tx = _mm_mul_ps(fscal,dx33);
1160 ty = _mm_mul_ps(fscal,dy33);
1161 tz = _mm_mul_ps(fscal,dz33);
1163 /* Update vectorial force */
1164 fix3 = _mm_add_ps(fix3,tx);
1165 fiy3 = _mm_add_ps(fiy3,ty);
1166 fiz3 = _mm_add_ps(fiz3,tz);
1168 fjx3 = _mm_add_ps(fjx3,tx);
1169 fjy3 = _mm_add_ps(fjy3,ty);
1170 fjz3 = _mm_add_ps(fjz3,tz);
1172 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1173 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1174 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1175 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1177 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1178 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1180 /* Inner loop uses 378 flops */
1183 /* End of innermost loop */
1185 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1186 f+i_coord_offset+DIM,fshift+i_shift_offset);
1189 /* Update potential energies */
1190 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1192 /* Increment number of inner iterations */
1193 inneriter += j_index_end - j_index_start;
1195 /* Outer loop uses 19 flops */
1198 /* Increment number of outer iterations */
1201 /* Update outer/inner flops */
1203 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*378);
1206 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW4W4_F_sse2_single
1207 * Electrostatics interaction: Ewald
1208 * VdW interaction: None
1209 * Geometry: Water4-Water4
1210 * Calculate force/pot: Force
1213 nb_kernel_ElecEw_VdwNone_GeomW4W4_F_sse2_single
1214 (t_nblist * gmx_restrict nlist,
1215 rvec * gmx_restrict xx,
1216 rvec * gmx_restrict ff,
1217 t_forcerec * gmx_restrict fr,
1218 t_mdatoms * gmx_restrict mdatoms,
1219 nb_kernel_data_t * gmx_restrict kernel_data,
1220 t_nrnb * gmx_restrict nrnb)
1222 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1223 * just 0 for non-waters.
1224 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1225 * jnr indices corresponding to data put in the four positions in the SIMD register.
1227 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1228 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1229 int jnrA,jnrB,jnrC,jnrD;
1230 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1231 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1232 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1233 real rcutoff_scalar;
1234 real *shiftvec,*fshift,*x,*f;
1235 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1236 real scratch[4*DIM];
1237 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1239 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1241 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1243 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1244 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1245 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1246 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1247 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1248 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1249 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1250 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1251 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1252 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1253 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1254 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1255 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1256 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1257 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1258 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1259 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1262 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1264 __m128 dummy_mask,cutoff_mask;
1265 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1266 __m128 one = _mm_set1_ps(1.0);
1267 __m128 two = _mm_set1_ps(2.0);
1273 jindex = nlist->jindex;
1275 shiftidx = nlist->shift;
1277 shiftvec = fr->shift_vec[0];
1278 fshift = fr->fshift[0];
1279 facel = _mm_set1_ps(fr->epsfac);
1280 charge = mdatoms->chargeA;
1282 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1283 ewtab = fr->ic->tabq_coul_F;
1284 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1285 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1287 /* Setup water-specific parameters */
1288 inr = nlist->iinr[0];
1289 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1290 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1291 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1293 jq1 = _mm_set1_ps(charge[inr+1]);
1294 jq2 = _mm_set1_ps(charge[inr+2]);
1295 jq3 = _mm_set1_ps(charge[inr+3]);
1296 qq11 = _mm_mul_ps(iq1,jq1);
1297 qq12 = _mm_mul_ps(iq1,jq2);
1298 qq13 = _mm_mul_ps(iq1,jq3);
1299 qq21 = _mm_mul_ps(iq2,jq1);
1300 qq22 = _mm_mul_ps(iq2,jq2);
1301 qq23 = _mm_mul_ps(iq2,jq3);
1302 qq31 = _mm_mul_ps(iq3,jq1);
1303 qq32 = _mm_mul_ps(iq3,jq2);
1304 qq33 = _mm_mul_ps(iq3,jq3);
1306 /* Avoid stupid compiler warnings */
1307 jnrA = jnrB = jnrC = jnrD = 0;
1308 j_coord_offsetA = 0;
1309 j_coord_offsetB = 0;
1310 j_coord_offsetC = 0;
1311 j_coord_offsetD = 0;
1316 for(iidx=0;iidx<4*DIM;iidx++)
1318 scratch[iidx] = 0.0;
1321 /* Start outer loop over neighborlists */
1322 for(iidx=0; iidx<nri; iidx++)
1324 /* Load shift vector for this list */
1325 i_shift_offset = DIM*shiftidx[iidx];
1327 /* Load limits for loop over neighbors */
1328 j_index_start = jindex[iidx];
1329 j_index_end = jindex[iidx+1];
1331 /* Get outer coordinate index */
1333 i_coord_offset = DIM*inr;
1335 /* Load i particle coords and add shift vector */
1336 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1337 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1339 fix1 = _mm_setzero_ps();
1340 fiy1 = _mm_setzero_ps();
1341 fiz1 = _mm_setzero_ps();
1342 fix2 = _mm_setzero_ps();
1343 fiy2 = _mm_setzero_ps();
1344 fiz2 = _mm_setzero_ps();
1345 fix3 = _mm_setzero_ps();
1346 fiy3 = _mm_setzero_ps();
1347 fiz3 = _mm_setzero_ps();
1349 /* Start inner kernel loop */
1350 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1353 /* Get j neighbor index, and coordinate index */
1355 jnrB = jjnr[jidx+1];
1356 jnrC = jjnr[jidx+2];
1357 jnrD = jjnr[jidx+3];
1358 j_coord_offsetA = DIM*jnrA;
1359 j_coord_offsetB = DIM*jnrB;
1360 j_coord_offsetC = DIM*jnrC;
1361 j_coord_offsetD = DIM*jnrD;
1363 /* load j atom coordinates */
1364 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1365 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1366 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1368 /* Calculate displacement vector */
1369 dx11 = _mm_sub_ps(ix1,jx1);
1370 dy11 = _mm_sub_ps(iy1,jy1);
1371 dz11 = _mm_sub_ps(iz1,jz1);
1372 dx12 = _mm_sub_ps(ix1,jx2);
1373 dy12 = _mm_sub_ps(iy1,jy2);
1374 dz12 = _mm_sub_ps(iz1,jz2);
1375 dx13 = _mm_sub_ps(ix1,jx3);
1376 dy13 = _mm_sub_ps(iy1,jy3);
1377 dz13 = _mm_sub_ps(iz1,jz3);
1378 dx21 = _mm_sub_ps(ix2,jx1);
1379 dy21 = _mm_sub_ps(iy2,jy1);
1380 dz21 = _mm_sub_ps(iz2,jz1);
1381 dx22 = _mm_sub_ps(ix2,jx2);
1382 dy22 = _mm_sub_ps(iy2,jy2);
1383 dz22 = _mm_sub_ps(iz2,jz2);
1384 dx23 = _mm_sub_ps(ix2,jx3);
1385 dy23 = _mm_sub_ps(iy2,jy3);
1386 dz23 = _mm_sub_ps(iz2,jz3);
1387 dx31 = _mm_sub_ps(ix3,jx1);
1388 dy31 = _mm_sub_ps(iy3,jy1);
1389 dz31 = _mm_sub_ps(iz3,jz1);
1390 dx32 = _mm_sub_ps(ix3,jx2);
1391 dy32 = _mm_sub_ps(iy3,jy2);
1392 dz32 = _mm_sub_ps(iz3,jz2);
1393 dx33 = _mm_sub_ps(ix3,jx3);
1394 dy33 = _mm_sub_ps(iy3,jy3);
1395 dz33 = _mm_sub_ps(iz3,jz3);
1397 /* Calculate squared distance and things based on it */
1398 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1399 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1400 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1401 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1402 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1403 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1404 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1405 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1406 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1408 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1409 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1410 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1411 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1412 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1413 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1414 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1415 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1416 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1418 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1419 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1420 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1421 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1422 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1423 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1424 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1425 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1426 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1428 fjx1 = _mm_setzero_ps();
1429 fjy1 = _mm_setzero_ps();
1430 fjz1 = _mm_setzero_ps();
1431 fjx2 = _mm_setzero_ps();
1432 fjy2 = _mm_setzero_ps();
1433 fjz2 = _mm_setzero_ps();
1434 fjx3 = _mm_setzero_ps();
1435 fjy3 = _mm_setzero_ps();
1436 fjz3 = _mm_setzero_ps();
1438 /**************************
1439 * CALCULATE INTERACTIONS *
1440 **************************/
1442 r11 = _mm_mul_ps(rsq11,rinv11);
1444 /* EWALD ELECTROSTATICS */
1446 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1447 ewrt = _mm_mul_ps(r11,ewtabscale);
1448 ewitab = _mm_cvttps_epi32(ewrt);
1449 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1450 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1451 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1453 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1454 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1458 /* Calculate temporary vectorial force */
1459 tx = _mm_mul_ps(fscal,dx11);
1460 ty = _mm_mul_ps(fscal,dy11);
1461 tz = _mm_mul_ps(fscal,dz11);
1463 /* Update vectorial force */
1464 fix1 = _mm_add_ps(fix1,tx);
1465 fiy1 = _mm_add_ps(fiy1,ty);
1466 fiz1 = _mm_add_ps(fiz1,tz);
1468 fjx1 = _mm_add_ps(fjx1,tx);
1469 fjy1 = _mm_add_ps(fjy1,ty);
1470 fjz1 = _mm_add_ps(fjz1,tz);
1472 /**************************
1473 * CALCULATE INTERACTIONS *
1474 **************************/
1476 r12 = _mm_mul_ps(rsq12,rinv12);
1478 /* EWALD ELECTROSTATICS */
1480 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1481 ewrt = _mm_mul_ps(r12,ewtabscale);
1482 ewitab = _mm_cvttps_epi32(ewrt);
1483 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1484 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1485 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1487 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1488 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1492 /* Calculate temporary vectorial force */
1493 tx = _mm_mul_ps(fscal,dx12);
1494 ty = _mm_mul_ps(fscal,dy12);
1495 tz = _mm_mul_ps(fscal,dz12);
1497 /* Update vectorial force */
1498 fix1 = _mm_add_ps(fix1,tx);
1499 fiy1 = _mm_add_ps(fiy1,ty);
1500 fiz1 = _mm_add_ps(fiz1,tz);
1502 fjx2 = _mm_add_ps(fjx2,tx);
1503 fjy2 = _mm_add_ps(fjy2,ty);
1504 fjz2 = _mm_add_ps(fjz2,tz);
1506 /**************************
1507 * CALCULATE INTERACTIONS *
1508 **************************/
1510 r13 = _mm_mul_ps(rsq13,rinv13);
1512 /* EWALD ELECTROSTATICS */
1514 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1515 ewrt = _mm_mul_ps(r13,ewtabscale);
1516 ewitab = _mm_cvttps_epi32(ewrt);
1517 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1518 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1519 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1521 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1522 felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
1526 /* Calculate temporary vectorial force */
1527 tx = _mm_mul_ps(fscal,dx13);
1528 ty = _mm_mul_ps(fscal,dy13);
1529 tz = _mm_mul_ps(fscal,dz13);
1531 /* Update vectorial force */
1532 fix1 = _mm_add_ps(fix1,tx);
1533 fiy1 = _mm_add_ps(fiy1,ty);
1534 fiz1 = _mm_add_ps(fiz1,tz);
1536 fjx3 = _mm_add_ps(fjx3,tx);
1537 fjy3 = _mm_add_ps(fjy3,ty);
1538 fjz3 = _mm_add_ps(fjz3,tz);
1540 /**************************
1541 * CALCULATE INTERACTIONS *
1542 **************************/
1544 r21 = _mm_mul_ps(rsq21,rinv21);
1546 /* EWALD ELECTROSTATICS */
1548 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1549 ewrt = _mm_mul_ps(r21,ewtabscale);
1550 ewitab = _mm_cvttps_epi32(ewrt);
1551 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1552 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1553 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1555 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1556 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1560 /* Calculate temporary vectorial force */
1561 tx = _mm_mul_ps(fscal,dx21);
1562 ty = _mm_mul_ps(fscal,dy21);
1563 tz = _mm_mul_ps(fscal,dz21);
1565 /* Update vectorial force */
1566 fix2 = _mm_add_ps(fix2,tx);
1567 fiy2 = _mm_add_ps(fiy2,ty);
1568 fiz2 = _mm_add_ps(fiz2,tz);
1570 fjx1 = _mm_add_ps(fjx1,tx);
1571 fjy1 = _mm_add_ps(fjy1,ty);
1572 fjz1 = _mm_add_ps(fjz1,tz);
1574 /**************************
1575 * CALCULATE INTERACTIONS *
1576 **************************/
1578 r22 = _mm_mul_ps(rsq22,rinv22);
1580 /* EWALD ELECTROSTATICS */
1582 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1583 ewrt = _mm_mul_ps(r22,ewtabscale);
1584 ewitab = _mm_cvttps_epi32(ewrt);
1585 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1586 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1587 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1589 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1590 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1594 /* Calculate temporary vectorial force */
1595 tx = _mm_mul_ps(fscal,dx22);
1596 ty = _mm_mul_ps(fscal,dy22);
1597 tz = _mm_mul_ps(fscal,dz22);
1599 /* Update vectorial force */
1600 fix2 = _mm_add_ps(fix2,tx);
1601 fiy2 = _mm_add_ps(fiy2,ty);
1602 fiz2 = _mm_add_ps(fiz2,tz);
1604 fjx2 = _mm_add_ps(fjx2,tx);
1605 fjy2 = _mm_add_ps(fjy2,ty);
1606 fjz2 = _mm_add_ps(fjz2,tz);
1608 /**************************
1609 * CALCULATE INTERACTIONS *
1610 **************************/
1612 r23 = _mm_mul_ps(rsq23,rinv23);
1614 /* EWALD ELECTROSTATICS */
1616 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1617 ewrt = _mm_mul_ps(r23,ewtabscale);
1618 ewitab = _mm_cvttps_epi32(ewrt);
1619 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1620 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1621 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1623 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1624 felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
1628 /* Calculate temporary vectorial force */
1629 tx = _mm_mul_ps(fscal,dx23);
1630 ty = _mm_mul_ps(fscal,dy23);
1631 tz = _mm_mul_ps(fscal,dz23);
1633 /* Update vectorial force */
1634 fix2 = _mm_add_ps(fix2,tx);
1635 fiy2 = _mm_add_ps(fiy2,ty);
1636 fiz2 = _mm_add_ps(fiz2,tz);
1638 fjx3 = _mm_add_ps(fjx3,tx);
1639 fjy3 = _mm_add_ps(fjy3,ty);
1640 fjz3 = _mm_add_ps(fjz3,tz);
1642 /**************************
1643 * CALCULATE INTERACTIONS *
1644 **************************/
1646 r31 = _mm_mul_ps(rsq31,rinv31);
1648 /* EWALD ELECTROSTATICS */
1650 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1651 ewrt = _mm_mul_ps(r31,ewtabscale);
1652 ewitab = _mm_cvttps_epi32(ewrt);
1653 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1654 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1655 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1657 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1658 felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
1662 /* Calculate temporary vectorial force */
1663 tx = _mm_mul_ps(fscal,dx31);
1664 ty = _mm_mul_ps(fscal,dy31);
1665 tz = _mm_mul_ps(fscal,dz31);
1667 /* Update vectorial force */
1668 fix3 = _mm_add_ps(fix3,tx);
1669 fiy3 = _mm_add_ps(fiy3,ty);
1670 fiz3 = _mm_add_ps(fiz3,tz);
1672 fjx1 = _mm_add_ps(fjx1,tx);
1673 fjy1 = _mm_add_ps(fjy1,ty);
1674 fjz1 = _mm_add_ps(fjz1,tz);
1676 /**************************
1677 * CALCULATE INTERACTIONS *
1678 **************************/
1680 r32 = _mm_mul_ps(rsq32,rinv32);
1682 /* EWALD ELECTROSTATICS */
1684 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1685 ewrt = _mm_mul_ps(r32,ewtabscale);
1686 ewitab = _mm_cvttps_epi32(ewrt);
1687 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1688 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1689 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1691 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1692 felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
1696 /* Calculate temporary vectorial force */
1697 tx = _mm_mul_ps(fscal,dx32);
1698 ty = _mm_mul_ps(fscal,dy32);
1699 tz = _mm_mul_ps(fscal,dz32);
1701 /* Update vectorial force */
1702 fix3 = _mm_add_ps(fix3,tx);
1703 fiy3 = _mm_add_ps(fiy3,ty);
1704 fiz3 = _mm_add_ps(fiz3,tz);
1706 fjx2 = _mm_add_ps(fjx2,tx);
1707 fjy2 = _mm_add_ps(fjy2,ty);
1708 fjz2 = _mm_add_ps(fjz2,tz);
1710 /**************************
1711 * CALCULATE INTERACTIONS *
1712 **************************/
1714 r33 = _mm_mul_ps(rsq33,rinv33);
1716 /* EWALD ELECTROSTATICS */
1718 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1719 ewrt = _mm_mul_ps(r33,ewtabscale);
1720 ewitab = _mm_cvttps_epi32(ewrt);
1721 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1722 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1723 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1725 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1726 felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
1730 /* Calculate temporary vectorial force */
1731 tx = _mm_mul_ps(fscal,dx33);
1732 ty = _mm_mul_ps(fscal,dy33);
1733 tz = _mm_mul_ps(fscal,dz33);
1735 /* Update vectorial force */
1736 fix3 = _mm_add_ps(fix3,tx);
1737 fiy3 = _mm_add_ps(fiy3,ty);
1738 fiz3 = _mm_add_ps(fiz3,tz);
1740 fjx3 = _mm_add_ps(fjx3,tx);
1741 fjy3 = _mm_add_ps(fjy3,ty);
1742 fjz3 = _mm_add_ps(fjz3,tz);
1744 fjptrA = f+j_coord_offsetA;
1745 fjptrB = f+j_coord_offsetB;
1746 fjptrC = f+j_coord_offsetC;
1747 fjptrD = f+j_coord_offsetD;
1749 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1750 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1752 /* Inner loop uses 324 flops */
1755 if(jidx<j_index_end)
1758 /* Get j neighbor index, and coordinate index */
1759 jnrlistA = jjnr[jidx];
1760 jnrlistB = jjnr[jidx+1];
1761 jnrlistC = jjnr[jidx+2];
1762 jnrlistD = jjnr[jidx+3];
1763 /* Sign of each element will be negative for non-real atoms.
1764 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1765 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1767 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1768 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1769 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1770 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1771 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1772 j_coord_offsetA = DIM*jnrA;
1773 j_coord_offsetB = DIM*jnrB;
1774 j_coord_offsetC = DIM*jnrC;
1775 j_coord_offsetD = DIM*jnrD;
1777 /* load j atom coordinates */
1778 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1779 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1780 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1782 /* Calculate displacement vector */
1783 dx11 = _mm_sub_ps(ix1,jx1);
1784 dy11 = _mm_sub_ps(iy1,jy1);
1785 dz11 = _mm_sub_ps(iz1,jz1);
1786 dx12 = _mm_sub_ps(ix1,jx2);
1787 dy12 = _mm_sub_ps(iy1,jy2);
1788 dz12 = _mm_sub_ps(iz1,jz2);
1789 dx13 = _mm_sub_ps(ix1,jx3);
1790 dy13 = _mm_sub_ps(iy1,jy3);
1791 dz13 = _mm_sub_ps(iz1,jz3);
1792 dx21 = _mm_sub_ps(ix2,jx1);
1793 dy21 = _mm_sub_ps(iy2,jy1);
1794 dz21 = _mm_sub_ps(iz2,jz1);
1795 dx22 = _mm_sub_ps(ix2,jx2);
1796 dy22 = _mm_sub_ps(iy2,jy2);
1797 dz22 = _mm_sub_ps(iz2,jz2);
1798 dx23 = _mm_sub_ps(ix2,jx3);
1799 dy23 = _mm_sub_ps(iy2,jy3);
1800 dz23 = _mm_sub_ps(iz2,jz3);
1801 dx31 = _mm_sub_ps(ix3,jx1);
1802 dy31 = _mm_sub_ps(iy3,jy1);
1803 dz31 = _mm_sub_ps(iz3,jz1);
1804 dx32 = _mm_sub_ps(ix3,jx2);
1805 dy32 = _mm_sub_ps(iy3,jy2);
1806 dz32 = _mm_sub_ps(iz3,jz2);
1807 dx33 = _mm_sub_ps(ix3,jx3);
1808 dy33 = _mm_sub_ps(iy3,jy3);
1809 dz33 = _mm_sub_ps(iz3,jz3);
1811 /* Calculate squared distance and things based on it */
1812 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1813 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1814 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1815 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1816 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1817 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1818 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1819 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1820 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1822 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1823 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1824 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1825 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1826 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1827 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1828 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1829 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1830 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1832 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1833 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1834 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1835 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1836 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1837 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1838 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1839 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1840 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1842 fjx1 = _mm_setzero_ps();
1843 fjy1 = _mm_setzero_ps();
1844 fjz1 = _mm_setzero_ps();
1845 fjx2 = _mm_setzero_ps();
1846 fjy2 = _mm_setzero_ps();
1847 fjz2 = _mm_setzero_ps();
1848 fjx3 = _mm_setzero_ps();
1849 fjy3 = _mm_setzero_ps();
1850 fjz3 = _mm_setzero_ps();
1852 /**************************
1853 * CALCULATE INTERACTIONS *
1854 **************************/
1856 r11 = _mm_mul_ps(rsq11,rinv11);
1857 r11 = _mm_andnot_ps(dummy_mask,r11);
1859 /* EWALD ELECTROSTATICS */
1861 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1862 ewrt = _mm_mul_ps(r11,ewtabscale);
1863 ewitab = _mm_cvttps_epi32(ewrt);
1864 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1865 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1866 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1868 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1869 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1873 fscal = _mm_andnot_ps(dummy_mask,fscal);
1875 /* Calculate temporary vectorial force */
1876 tx = _mm_mul_ps(fscal,dx11);
1877 ty = _mm_mul_ps(fscal,dy11);
1878 tz = _mm_mul_ps(fscal,dz11);
1880 /* Update vectorial force */
1881 fix1 = _mm_add_ps(fix1,tx);
1882 fiy1 = _mm_add_ps(fiy1,ty);
1883 fiz1 = _mm_add_ps(fiz1,tz);
1885 fjx1 = _mm_add_ps(fjx1,tx);
1886 fjy1 = _mm_add_ps(fjy1,ty);
1887 fjz1 = _mm_add_ps(fjz1,tz);
1889 /**************************
1890 * CALCULATE INTERACTIONS *
1891 **************************/
1893 r12 = _mm_mul_ps(rsq12,rinv12);
1894 r12 = _mm_andnot_ps(dummy_mask,r12);
1896 /* EWALD ELECTROSTATICS */
1898 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1899 ewrt = _mm_mul_ps(r12,ewtabscale);
1900 ewitab = _mm_cvttps_epi32(ewrt);
1901 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1902 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1903 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1905 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1906 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1910 fscal = _mm_andnot_ps(dummy_mask,fscal);
1912 /* Calculate temporary vectorial force */
1913 tx = _mm_mul_ps(fscal,dx12);
1914 ty = _mm_mul_ps(fscal,dy12);
1915 tz = _mm_mul_ps(fscal,dz12);
1917 /* Update vectorial force */
1918 fix1 = _mm_add_ps(fix1,tx);
1919 fiy1 = _mm_add_ps(fiy1,ty);
1920 fiz1 = _mm_add_ps(fiz1,tz);
1922 fjx2 = _mm_add_ps(fjx2,tx);
1923 fjy2 = _mm_add_ps(fjy2,ty);
1924 fjz2 = _mm_add_ps(fjz2,tz);
1926 /**************************
1927 * CALCULATE INTERACTIONS *
1928 **************************/
1930 r13 = _mm_mul_ps(rsq13,rinv13);
1931 r13 = _mm_andnot_ps(dummy_mask,r13);
1933 /* EWALD ELECTROSTATICS */
1935 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1936 ewrt = _mm_mul_ps(r13,ewtabscale);
1937 ewitab = _mm_cvttps_epi32(ewrt);
1938 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1939 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1940 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1942 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1943 felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
1947 fscal = _mm_andnot_ps(dummy_mask,fscal);
1949 /* Calculate temporary vectorial force */
1950 tx = _mm_mul_ps(fscal,dx13);
1951 ty = _mm_mul_ps(fscal,dy13);
1952 tz = _mm_mul_ps(fscal,dz13);
1954 /* Update vectorial force */
1955 fix1 = _mm_add_ps(fix1,tx);
1956 fiy1 = _mm_add_ps(fiy1,ty);
1957 fiz1 = _mm_add_ps(fiz1,tz);
1959 fjx3 = _mm_add_ps(fjx3,tx);
1960 fjy3 = _mm_add_ps(fjy3,ty);
1961 fjz3 = _mm_add_ps(fjz3,tz);
1963 /**************************
1964 * CALCULATE INTERACTIONS *
1965 **************************/
1967 r21 = _mm_mul_ps(rsq21,rinv21);
1968 r21 = _mm_andnot_ps(dummy_mask,r21);
1970 /* EWALD ELECTROSTATICS */
1972 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1973 ewrt = _mm_mul_ps(r21,ewtabscale);
1974 ewitab = _mm_cvttps_epi32(ewrt);
1975 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1976 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1977 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1979 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1980 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1984 fscal = _mm_andnot_ps(dummy_mask,fscal);
1986 /* Calculate temporary vectorial force */
1987 tx = _mm_mul_ps(fscal,dx21);
1988 ty = _mm_mul_ps(fscal,dy21);
1989 tz = _mm_mul_ps(fscal,dz21);
1991 /* Update vectorial force */
1992 fix2 = _mm_add_ps(fix2,tx);
1993 fiy2 = _mm_add_ps(fiy2,ty);
1994 fiz2 = _mm_add_ps(fiz2,tz);
1996 fjx1 = _mm_add_ps(fjx1,tx);
1997 fjy1 = _mm_add_ps(fjy1,ty);
1998 fjz1 = _mm_add_ps(fjz1,tz);
2000 /**************************
2001 * CALCULATE INTERACTIONS *
2002 **************************/
2004 r22 = _mm_mul_ps(rsq22,rinv22);
2005 r22 = _mm_andnot_ps(dummy_mask,r22);
2007 /* EWALD ELECTROSTATICS */
2009 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2010 ewrt = _mm_mul_ps(r22,ewtabscale);
2011 ewitab = _mm_cvttps_epi32(ewrt);
2012 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2013 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2014 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2016 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2017 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2021 fscal = _mm_andnot_ps(dummy_mask,fscal);
2023 /* Calculate temporary vectorial force */
2024 tx = _mm_mul_ps(fscal,dx22);
2025 ty = _mm_mul_ps(fscal,dy22);
2026 tz = _mm_mul_ps(fscal,dz22);
2028 /* Update vectorial force */
2029 fix2 = _mm_add_ps(fix2,tx);
2030 fiy2 = _mm_add_ps(fiy2,ty);
2031 fiz2 = _mm_add_ps(fiz2,tz);
2033 fjx2 = _mm_add_ps(fjx2,tx);
2034 fjy2 = _mm_add_ps(fjy2,ty);
2035 fjz2 = _mm_add_ps(fjz2,tz);
2037 /**************************
2038 * CALCULATE INTERACTIONS *
2039 **************************/
2041 r23 = _mm_mul_ps(rsq23,rinv23);
2042 r23 = _mm_andnot_ps(dummy_mask,r23);
2044 /* EWALD ELECTROSTATICS */
2046 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2047 ewrt = _mm_mul_ps(r23,ewtabscale);
2048 ewitab = _mm_cvttps_epi32(ewrt);
2049 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2050 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2051 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2053 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2054 felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
2058 fscal = _mm_andnot_ps(dummy_mask,fscal);
2060 /* Calculate temporary vectorial force */
2061 tx = _mm_mul_ps(fscal,dx23);
2062 ty = _mm_mul_ps(fscal,dy23);
2063 tz = _mm_mul_ps(fscal,dz23);
2065 /* Update vectorial force */
2066 fix2 = _mm_add_ps(fix2,tx);
2067 fiy2 = _mm_add_ps(fiy2,ty);
2068 fiz2 = _mm_add_ps(fiz2,tz);
2070 fjx3 = _mm_add_ps(fjx3,tx);
2071 fjy3 = _mm_add_ps(fjy3,ty);
2072 fjz3 = _mm_add_ps(fjz3,tz);
2074 /**************************
2075 * CALCULATE INTERACTIONS *
2076 **************************/
2078 r31 = _mm_mul_ps(rsq31,rinv31);
2079 r31 = _mm_andnot_ps(dummy_mask,r31);
2081 /* EWALD ELECTROSTATICS */
2083 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2084 ewrt = _mm_mul_ps(r31,ewtabscale);
2085 ewitab = _mm_cvttps_epi32(ewrt);
2086 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2087 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2088 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2090 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2091 felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
2095 fscal = _mm_andnot_ps(dummy_mask,fscal);
2097 /* Calculate temporary vectorial force */
2098 tx = _mm_mul_ps(fscal,dx31);
2099 ty = _mm_mul_ps(fscal,dy31);
2100 tz = _mm_mul_ps(fscal,dz31);
2102 /* Update vectorial force */
2103 fix3 = _mm_add_ps(fix3,tx);
2104 fiy3 = _mm_add_ps(fiy3,ty);
2105 fiz3 = _mm_add_ps(fiz3,tz);
2107 fjx1 = _mm_add_ps(fjx1,tx);
2108 fjy1 = _mm_add_ps(fjy1,ty);
2109 fjz1 = _mm_add_ps(fjz1,tz);
2111 /**************************
2112 * CALCULATE INTERACTIONS *
2113 **************************/
2115 r32 = _mm_mul_ps(rsq32,rinv32);
2116 r32 = _mm_andnot_ps(dummy_mask,r32);
2118 /* EWALD ELECTROSTATICS */
2120 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2121 ewrt = _mm_mul_ps(r32,ewtabscale);
2122 ewitab = _mm_cvttps_epi32(ewrt);
2123 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2124 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2125 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2127 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2128 felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
2132 fscal = _mm_andnot_ps(dummy_mask,fscal);
2134 /* Calculate temporary vectorial force */
2135 tx = _mm_mul_ps(fscal,dx32);
2136 ty = _mm_mul_ps(fscal,dy32);
2137 tz = _mm_mul_ps(fscal,dz32);
2139 /* Update vectorial force */
2140 fix3 = _mm_add_ps(fix3,tx);
2141 fiy3 = _mm_add_ps(fiy3,ty);
2142 fiz3 = _mm_add_ps(fiz3,tz);
2144 fjx2 = _mm_add_ps(fjx2,tx);
2145 fjy2 = _mm_add_ps(fjy2,ty);
2146 fjz2 = _mm_add_ps(fjz2,tz);
2148 /**************************
2149 * CALCULATE INTERACTIONS *
2150 **************************/
2152 r33 = _mm_mul_ps(rsq33,rinv33);
2153 r33 = _mm_andnot_ps(dummy_mask,r33);
2155 /* EWALD ELECTROSTATICS */
2157 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2158 ewrt = _mm_mul_ps(r33,ewtabscale);
2159 ewitab = _mm_cvttps_epi32(ewrt);
2160 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2161 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2162 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2164 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2165 felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
2169 fscal = _mm_andnot_ps(dummy_mask,fscal);
2171 /* Calculate temporary vectorial force */
2172 tx = _mm_mul_ps(fscal,dx33);
2173 ty = _mm_mul_ps(fscal,dy33);
2174 tz = _mm_mul_ps(fscal,dz33);
2176 /* Update vectorial force */
2177 fix3 = _mm_add_ps(fix3,tx);
2178 fiy3 = _mm_add_ps(fiy3,ty);
2179 fiz3 = _mm_add_ps(fiz3,tz);
2181 fjx3 = _mm_add_ps(fjx3,tx);
2182 fjy3 = _mm_add_ps(fjy3,ty);
2183 fjz3 = _mm_add_ps(fjz3,tz);
2185 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2186 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2187 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2188 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2190 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
2191 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2193 /* Inner loop uses 333 flops */
2196 /* End of innermost loop */
2198 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2199 f+i_coord_offset+DIM,fshift+i_shift_offset);
2201 /* Increment number of inner iterations */
2202 inneriter += j_index_end - j_index_start;
2204 /* Outer loop uses 18 flops */
2207 /* Increment number of outer iterations */
2210 /* Update outer/inner flops */
2212 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*333);