| File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRF_VdwLJ_GeomW4W4_sse4_1_single.c |
| Location: | line 1124, column 5 |
| Description: | Value stored to 'gid' is never read |
| 1 | /* |
| 2 | * This file is part of the GROMACS molecular simulation package. |
| 3 | * |
| 4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
| 5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
| 6 | * and including many others, as listed in the AUTHORS file in the |
| 7 | * top-level source directory and at http://www.gromacs.org. |
| 8 | * |
| 9 | * GROMACS is free software; you can redistribute it and/or |
| 10 | * modify it under the terms of the GNU Lesser General Public License |
| 11 | * as published by the Free Software Foundation; either version 2.1 |
| 12 | * of the License, or (at your option) any later version. |
| 13 | * |
| 14 | * GROMACS is distributed in the hope that it will be useful, |
| 15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
| 16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
| 17 | * Lesser General Public License for more details. |
| 18 | * |
| 19 | * You should have received a copy of the GNU Lesser General Public |
| 20 | * License along with GROMACS; if not, see |
| 21 | * http://www.gnu.org/licenses, or write to the Free Software Foundation, |
| 22 | * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. |
| 23 | * |
| 24 | * If you want to redistribute modifications to GROMACS, please |
| 25 | * consider that scientific software is very special. Version |
| 26 | * control is crucial - bugs must be traceable. We will be happy to |
| 27 | * consider code for inclusion in the official distribution, but |
| 28 | * derived work must not be called official GROMACS. Details are found |
| 29 | * in the README & COPYING files - if they are missing, get the |
| 30 | * official version at http://www.gromacs.org. |
| 31 | * |
| 32 | * To help us fund GROMACS development, we humbly ask that you cite |
| 33 | * the research papers on the package. Check out http://www.gromacs.org. |
| 34 | */ |
| 35 | /* |
| 36 | * Note: this file was generated by the GROMACS sse4_1_single kernel generator. |
| 37 | */ |
| 38 | #ifdef HAVE_CONFIG_H1 |
| 39 | #include <config.h> |
| 40 | #endif |
| 41 | |
| 42 | #include <math.h> |
| 43 | |
| 44 | #include "../nb_kernel.h" |
| 45 | #include "types/simple.h" |
| 46 | #include "gromacs/math/vec.h" |
| 47 | #include "nrnb.h" |
| 48 | |
| 49 | #include "gromacs/simd/math_x86_sse4_1_single.h" |
| 50 | #include "kernelutil_x86_sse4_1_single.h" |
| 51 | |
| 52 | /* |
| 53 | * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_sse4_1_single |
| 54 | * Electrostatics interaction: ReactionField |
| 55 | * VdW interaction: LennardJones |
| 56 | * Geometry: Water4-Water4 |
| 57 | * Calculate force/pot: PotentialAndForce |
| 58 | */ |
| 59 | void |
| 60 | nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_sse4_1_single |
| 61 | (t_nblist * gmx_restrict nlist, |
| 62 | rvec * gmx_restrict xx, |
| 63 | rvec * gmx_restrict ff, |
| 64 | t_forcerec * gmx_restrict fr, |
| 65 | t_mdatoms * gmx_restrict mdatoms, |
| 66 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
| 67 | t_nrnb * gmx_restrict nrnb) |
| 68 | { |
| 69 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
| 70 | * just 0 for non-waters. |
| 71 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
| 72 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
| 73 | */ |
| 74 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
| 75 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
| 76 | int jnrA,jnrB,jnrC,jnrD; |
| 77 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
| 78 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
| 79 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
| 80 | real rcutoff_scalar; |
| 81 | real *shiftvec,*fshift,*x,*f; |
| 82 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
| 83 | real scratch[4*DIM3]; |
| 84 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
| 85 | int vdwioffset0; |
| 86 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
| 87 | int vdwioffset1; |
| 88 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
| 89 | int vdwioffset2; |
| 90 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
| 91 | int vdwioffset3; |
| 92 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
| 93 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
| 94 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
| 95 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
| 96 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
| 97 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
| 98 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
| 99 | int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D; |
| 100 | __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
| 101 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
| 102 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
| 103 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
| 104 | __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13; |
| 105 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
| 106 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
| 107 | __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23; |
| 108 | __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31; |
| 109 | __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32; |
| 110 | __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33; |
| 111 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
| 112 | real *charge; |
| 113 | int nvdwtype; |
| 114 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
| 115 | int *vdwtype; |
| 116 | real *vdwparam; |
| 117 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
| 118 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
| 119 | __m128 dummy_mask,cutoff_mask; |
| 120 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
| 121 | __m128 one = _mm_set1_ps(1.0); |
| 122 | __m128 two = _mm_set1_ps(2.0); |
| 123 | x = xx[0]; |
| 124 | f = ff[0]; |
| 125 | |
| 126 | nri = nlist->nri; |
| 127 | iinr = nlist->iinr; |
| 128 | jindex = nlist->jindex; |
| 129 | jjnr = nlist->jjnr; |
| 130 | shiftidx = nlist->shift; |
| 131 | gid = nlist->gid; |
| 132 | shiftvec = fr->shift_vec[0]; |
| 133 | fshift = fr->fshift[0]; |
| 134 | facel = _mm_set1_ps(fr->epsfac); |
| 135 | charge = mdatoms->chargeA; |
| 136 | krf = _mm_set1_ps(fr->ic->k_rf); |
| 137 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
| 138 | crf = _mm_set1_ps(fr->ic->c_rf); |
| 139 | nvdwtype = fr->ntype; |
| 140 | vdwparam = fr->nbfp; |
| 141 | vdwtype = mdatoms->typeA; |
| 142 | |
| 143 | /* Setup water-specific parameters */ |
| 144 | inr = nlist->iinr[0]; |
| 145 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
| 146 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
| 147 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
| 148 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
| 149 | |
| 150 | jq1 = _mm_set1_ps(charge[inr+1]); |
| 151 | jq2 = _mm_set1_ps(charge[inr+2]); |
| 152 | jq3 = _mm_set1_ps(charge[inr+3]); |
| 153 | vdwjidx0A = 2*vdwtype[inr+0]; |
| 154 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
| 155 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
| 156 | qq11 = _mm_mul_ps(iq1,jq1); |
| 157 | qq12 = _mm_mul_ps(iq1,jq2); |
| 158 | qq13 = _mm_mul_ps(iq1,jq3); |
| 159 | qq21 = _mm_mul_ps(iq2,jq1); |
| 160 | qq22 = _mm_mul_ps(iq2,jq2); |
| 161 | qq23 = _mm_mul_ps(iq2,jq3); |
| 162 | qq31 = _mm_mul_ps(iq3,jq1); |
| 163 | qq32 = _mm_mul_ps(iq3,jq2); |
| 164 | qq33 = _mm_mul_ps(iq3,jq3); |
| 165 | |
| 166 | /* Avoid stupid compiler warnings */ |
| 167 | jnrA = jnrB = jnrC = jnrD = 0; |
| 168 | j_coord_offsetA = 0; |
| 169 | j_coord_offsetB = 0; |
| 170 | j_coord_offsetC = 0; |
| 171 | j_coord_offsetD = 0; |
| 172 | |
| 173 | outeriter = 0; |
| 174 | inneriter = 0; |
| 175 | |
| 176 | for(iidx=0;iidx<4*DIM3;iidx++) |
| 177 | { |
| 178 | scratch[iidx] = 0.0; |
| 179 | } |
| 180 | |
| 181 | /* Start outer loop over neighborlists */ |
| 182 | for(iidx=0; iidx<nri; iidx++) |
| 183 | { |
| 184 | /* Load shift vector for this list */ |
| 185 | i_shift_offset = DIM3*shiftidx[iidx]; |
| 186 | |
| 187 | /* Load limits for loop over neighbors */ |
| 188 | j_index_start = jindex[iidx]; |
| 189 | j_index_end = jindex[iidx+1]; |
| 190 | |
| 191 | /* Get outer coordinate index */ |
| 192 | inr = iinr[iidx]; |
| 193 | i_coord_offset = DIM3*inr; |
| 194 | |
| 195 | /* Load i particle coords and add shift vector */ |
| 196 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
| 197 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
| 198 | |
| 199 | fix0 = _mm_setzero_ps(); |
| 200 | fiy0 = _mm_setzero_ps(); |
| 201 | fiz0 = _mm_setzero_ps(); |
| 202 | fix1 = _mm_setzero_ps(); |
| 203 | fiy1 = _mm_setzero_ps(); |
| 204 | fiz1 = _mm_setzero_ps(); |
| 205 | fix2 = _mm_setzero_ps(); |
| 206 | fiy2 = _mm_setzero_ps(); |
| 207 | fiz2 = _mm_setzero_ps(); |
| 208 | fix3 = _mm_setzero_ps(); |
| 209 | fiy3 = _mm_setzero_ps(); |
| 210 | fiz3 = _mm_setzero_ps(); |
| 211 | |
| 212 | /* Reset potential sums */ |
| 213 | velecsum = _mm_setzero_ps(); |
| 214 | vvdwsum = _mm_setzero_ps(); |
| 215 | |
| 216 | /* Start inner kernel loop */ |
| 217 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
| 218 | { |
| 219 | |
| 220 | /* Get j neighbor index, and coordinate index */ |
| 221 | jnrA = jjnr[jidx]; |
| 222 | jnrB = jjnr[jidx+1]; |
| 223 | jnrC = jjnr[jidx+2]; |
| 224 | jnrD = jjnr[jidx+3]; |
| 225 | j_coord_offsetA = DIM3*jnrA; |
| 226 | j_coord_offsetB = DIM3*jnrB; |
| 227 | j_coord_offsetC = DIM3*jnrC; |
| 228 | j_coord_offsetD = DIM3*jnrD; |
| 229 | |
| 230 | /* load j atom coordinates */ |
| 231 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
| 232 | x+j_coord_offsetC,x+j_coord_offsetD, |
| 233 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
| 234 | &jy2,&jz2,&jx3,&jy3,&jz3); |
| 235 | |
| 236 | /* Calculate displacement vector */ |
| 237 | dx00 = _mm_sub_ps(ix0,jx0); |
| 238 | dy00 = _mm_sub_ps(iy0,jy0); |
| 239 | dz00 = _mm_sub_ps(iz0,jz0); |
| 240 | dx11 = _mm_sub_ps(ix1,jx1); |
| 241 | dy11 = _mm_sub_ps(iy1,jy1); |
| 242 | dz11 = _mm_sub_ps(iz1,jz1); |
| 243 | dx12 = _mm_sub_ps(ix1,jx2); |
| 244 | dy12 = _mm_sub_ps(iy1,jy2); |
| 245 | dz12 = _mm_sub_ps(iz1,jz2); |
| 246 | dx13 = _mm_sub_ps(ix1,jx3); |
| 247 | dy13 = _mm_sub_ps(iy1,jy3); |
| 248 | dz13 = _mm_sub_ps(iz1,jz3); |
| 249 | dx21 = _mm_sub_ps(ix2,jx1); |
| 250 | dy21 = _mm_sub_ps(iy2,jy1); |
| 251 | dz21 = _mm_sub_ps(iz2,jz1); |
| 252 | dx22 = _mm_sub_ps(ix2,jx2); |
| 253 | dy22 = _mm_sub_ps(iy2,jy2); |
| 254 | dz22 = _mm_sub_ps(iz2,jz2); |
| 255 | dx23 = _mm_sub_ps(ix2,jx3); |
| 256 | dy23 = _mm_sub_ps(iy2,jy3); |
| 257 | dz23 = _mm_sub_ps(iz2,jz3); |
| 258 | dx31 = _mm_sub_ps(ix3,jx1); |
| 259 | dy31 = _mm_sub_ps(iy3,jy1); |
| 260 | dz31 = _mm_sub_ps(iz3,jz1); |
| 261 | dx32 = _mm_sub_ps(ix3,jx2); |
| 262 | dy32 = _mm_sub_ps(iy3,jy2); |
| 263 | dz32 = _mm_sub_ps(iz3,jz2); |
| 264 | dx33 = _mm_sub_ps(ix3,jx3); |
| 265 | dy33 = _mm_sub_ps(iy3,jy3); |
| 266 | dz33 = _mm_sub_ps(iz3,jz3); |
| 267 | |
| 268 | /* Calculate squared distance and things based on it */ |
| 269 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
| 270 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
| 271 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
| 272 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
| 273 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
| 274 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
| 275 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
| 276 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
| 277 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
| 278 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
| 279 | |
| 280 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
| 281 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
| 282 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
| 283 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
| 284 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
| 285 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
| 286 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
| 287 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
| 288 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
| 289 | |
| 290 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
| 291 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
| 292 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
| 293 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
| 294 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
| 295 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
| 296 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
| 297 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
| 298 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
| 299 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
| 300 | |
| 301 | fjx0 = _mm_setzero_ps(); |
| 302 | fjy0 = _mm_setzero_ps(); |
| 303 | fjz0 = _mm_setzero_ps(); |
| 304 | fjx1 = _mm_setzero_ps(); |
| 305 | fjy1 = _mm_setzero_ps(); |
| 306 | fjz1 = _mm_setzero_ps(); |
| 307 | fjx2 = _mm_setzero_ps(); |
| 308 | fjy2 = _mm_setzero_ps(); |
| 309 | fjz2 = _mm_setzero_ps(); |
| 310 | fjx3 = _mm_setzero_ps(); |
| 311 | fjy3 = _mm_setzero_ps(); |
| 312 | fjz3 = _mm_setzero_ps(); |
| 313 | |
| 314 | /************************** |
| 315 | * CALCULATE INTERACTIONS * |
| 316 | **************************/ |
| 317 | |
| 318 | /* LENNARD-JONES DISPERSION/REPULSION */ |
| 319 | |
| 320 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
| 321 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
| 322 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
| 323 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
| 324 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
| 325 | |
| 326 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 327 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
| 328 | |
| 329 | fscal = fvdw; |
| 330 | |
| 331 | /* Calculate temporary vectorial force */ |
| 332 | tx = _mm_mul_ps(fscal,dx00); |
| 333 | ty = _mm_mul_ps(fscal,dy00); |
| 334 | tz = _mm_mul_ps(fscal,dz00); |
| 335 | |
| 336 | /* Update vectorial force */ |
| 337 | fix0 = _mm_add_ps(fix0,tx); |
| 338 | fiy0 = _mm_add_ps(fiy0,ty); |
| 339 | fiz0 = _mm_add_ps(fiz0,tz); |
| 340 | |
| 341 | fjx0 = _mm_add_ps(fjx0,tx); |
| 342 | fjy0 = _mm_add_ps(fjy0,ty); |
| 343 | fjz0 = _mm_add_ps(fjz0,tz); |
| 344 | |
| 345 | /************************** |
| 346 | * CALCULATE INTERACTIONS * |
| 347 | **************************/ |
| 348 | |
| 349 | /* REACTION-FIELD ELECTROSTATICS */ |
| 350 | velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf)); |
| 351 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
| 352 | |
| 353 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 354 | velecsum = _mm_add_ps(velecsum,velec); |
| 355 | |
| 356 | fscal = felec; |
| 357 | |
| 358 | /* Calculate temporary vectorial force */ |
| 359 | tx = _mm_mul_ps(fscal,dx11); |
| 360 | ty = _mm_mul_ps(fscal,dy11); |
| 361 | tz = _mm_mul_ps(fscal,dz11); |
| 362 | |
| 363 | /* Update vectorial force */ |
| 364 | fix1 = _mm_add_ps(fix1,tx); |
| 365 | fiy1 = _mm_add_ps(fiy1,ty); |
| 366 | fiz1 = _mm_add_ps(fiz1,tz); |
| 367 | |
| 368 | fjx1 = _mm_add_ps(fjx1,tx); |
| 369 | fjy1 = _mm_add_ps(fjy1,ty); |
| 370 | fjz1 = _mm_add_ps(fjz1,tz); |
| 371 | |
| 372 | /************************** |
| 373 | * CALCULATE INTERACTIONS * |
| 374 | **************************/ |
| 375 | |
| 376 | /* REACTION-FIELD ELECTROSTATICS */ |
| 377 | velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf)); |
| 378 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
| 379 | |
| 380 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 381 | velecsum = _mm_add_ps(velecsum,velec); |
| 382 | |
| 383 | fscal = felec; |
| 384 | |
| 385 | /* Calculate temporary vectorial force */ |
| 386 | tx = _mm_mul_ps(fscal,dx12); |
| 387 | ty = _mm_mul_ps(fscal,dy12); |
| 388 | tz = _mm_mul_ps(fscal,dz12); |
| 389 | |
| 390 | /* Update vectorial force */ |
| 391 | fix1 = _mm_add_ps(fix1,tx); |
| 392 | fiy1 = _mm_add_ps(fiy1,ty); |
| 393 | fiz1 = _mm_add_ps(fiz1,tz); |
| 394 | |
| 395 | fjx2 = _mm_add_ps(fjx2,tx); |
| 396 | fjy2 = _mm_add_ps(fjy2,ty); |
| 397 | fjz2 = _mm_add_ps(fjz2,tz); |
| 398 | |
| 399 | /************************** |
| 400 | * CALCULATE INTERACTIONS * |
| 401 | **************************/ |
| 402 | |
| 403 | /* REACTION-FIELD ELECTROSTATICS */ |
| 404 | velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf)); |
| 405 | felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2)); |
| 406 | |
| 407 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 408 | velecsum = _mm_add_ps(velecsum,velec); |
| 409 | |
| 410 | fscal = felec; |
| 411 | |
| 412 | /* Calculate temporary vectorial force */ |
| 413 | tx = _mm_mul_ps(fscal,dx13); |
| 414 | ty = _mm_mul_ps(fscal,dy13); |
| 415 | tz = _mm_mul_ps(fscal,dz13); |
| 416 | |
| 417 | /* Update vectorial force */ |
| 418 | fix1 = _mm_add_ps(fix1,tx); |
| 419 | fiy1 = _mm_add_ps(fiy1,ty); |
| 420 | fiz1 = _mm_add_ps(fiz1,tz); |
| 421 | |
| 422 | fjx3 = _mm_add_ps(fjx3,tx); |
| 423 | fjy3 = _mm_add_ps(fjy3,ty); |
| 424 | fjz3 = _mm_add_ps(fjz3,tz); |
| 425 | |
| 426 | /************************** |
| 427 | * CALCULATE INTERACTIONS * |
| 428 | **************************/ |
| 429 | |
| 430 | /* REACTION-FIELD ELECTROSTATICS */ |
| 431 | velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf)); |
| 432 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
| 433 | |
| 434 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 435 | velecsum = _mm_add_ps(velecsum,velec); |
| 436 | |
| 437 | fscal = felec; |
| 438 | |
| 439 | /* Calculate temporary vectorial force */ |
| 440 | tx = _mm_mul_ps(fscal,dx21); |
| 441 | ty = _mm_mul_ps(fscal,dy21); |
| 442 | tz = _mm_mul_ps(fscal,dz21); |
| 443 | |
| 444 | /* Update vectorial force */ |
| 445 | fix2 = _mm_add_ps(fix2,tx); |
| 446 | fiy2 = _mm_add_ps(fiy2,ty); |
| 447 | fiz2 = _mm_add_ps(fiz2,tz); |
| 448 | |
| 449 | fjx1 = _mm_add_ps(fjx1,tx); |
| 450 | fjy1 = _mm_add_ps(fjy1,ty); |
| 451 | fjz1 = _mm_add_ps(fjz1,tz); |
| 452 | |
| 453 | /************************** |
| 454 | * CALCULATE INTERACTIONS * |
| 455 | **************************/ |
| 456 | |
| 457 | /* REACTION-FIELD ELECTROSTATICS */ |
| 458 | velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf)); |
| 459 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
| 460 | |
| 461 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 462 | velecsum = _mm_add_ps(velecsum,velec); |
| 463 | |
| 464 | fscal = felec; |
| 465 | |
| 466 | /* Calculate temporary vectorial force */ |
| 467 | tx = _mm_mul_ps(fscal,dx22); |
| 468 | ty = _mm_mul_ps(fscal,dy22); |
| 469 | tz = _mm_mul_ps(fscal,dz22); |
| 470 | |
| 471 | /* Update vectorial force */ |
| 472 | fix2 = _mm_add_ps(fix2,tx); |
| 473 | fiy2 = _mm_add_ps(fiy2,ty); |
| 474 | fiz2 = _mm_add_ps(fiz2,tz); |
| 475 | |
| 476 | fjx2 = _mm_add_ps(fjx2,tx); |
| 477 | fjy2 = _mm_add_ps(fjy2,ty); |
| 478 | fjz2 = _mm_add_ps(fjz2,tz); |
| 479 | |
| 480 | /************************** |
| 481 | * CALCULATE INTERACTIONS * |
| 482 | **************************/ |
| 483 | |
| 484 | /* REACTION-FIELD ELECTROSTATICS */ |
| 485 | velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf)); |
| 486 | felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2)); |
| 487 | |
| 488 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 489 | velecsum = _mm_add_ps(velecsum,velec); |
| 490 | |
| 491 | fscal = felec; |
| 492 | |
| 493 | /* Calculate temporary vectorial force */ |
| 494 | tx = _mm_mul_ps(fscal,dx23); |
| 495 | ty = _mm_mul_ps(fscal,dy23); |
| 496 | tz = _mm_mul_ps(fscal,dz23); |
| 497 | |
| 498 | /* Update vectorial force */ |
| 499 | fix2 = _mm_add_ps(fix2,tx); |
| 500 | fiy2 = _mm_add_ps(fiy2,ty); |
| 501 | fiz2 = _mm_add_ps(fiz2,tz); |
| 502 | |
| 503 | fjx3 = _mm_add_ps(fjx3,tx); |
| 504 | fjy3 = _mm_add_ps(fjy3,ty); |
| 505 | fjz3 = _mm_add_ps(fjz3,tz); |
| 506 | |
| 507 | /************************** |
| 508 | * CALCULATE INTERACTIONS * |
| 509 | **************************/ |
| 510 | |
| 511 | /* REACTION-FIELD ELECTROSTATICS */ |
| 512 | velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf)); |
| 513 | felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2)); |
| 514 | |
| 515 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 516 | velecsum = _mm_add_ps(velecsum,velec); |
| 517 | |
| 518 | fscal = felec; |
| 519 | |
| 520 | /* Calculate temporary vectorial force */ |
| 521 | tx = _mm_mul_ps(fscal,dx31); |
| 522 | ty = _mm_mul_ps(fscal,dy31); |
| 523 | tz = _mm_mul_ps(fscal,dz31); |
| 524 | |
| 525 | /* Update vectorial force */ |
| 526 | fix3 = _mm_add_ps(fix3,tx); |
| 527 | fiy3 = _mm_add_ps(fiy3,ty); |
| 528 | fiz3 = _mm_add_ps(fiz3,tz); |
| 529 | |
| 530 | fjx1 = _mm_add_ps(fjx1,tx); |
| 531 | fjy1 = _mm_add_ps(fjy1,ty); |
| 532 | fjz1 = _mm_add_ps(fjz1,tz); |
| 533 | |
| 534 | /************************** |
| 535 | * CALCULATE INTERACTIONS * |
| 536 | **************************/ |
| 537 | |
| 538 | /* REACTION-FIELD ELECTROSTATICS */ |
| 539 | velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf)); |
| 540 | felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2)); |
| 541 | |
| 542 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 543 | velecsum = _mm_add_ps(velecsum,velec); |
| 544 | |
| 545 | fscal = felec; |
| 546 | |
| 547 | /* Calculate temporary vectorial force */ |
| 548 | tx = _mm_mul_ps(fscal,dx32); |
| 549 | ty = _mm_mul_ps(fscal,dy32); |
| 550 | tz = _mm_mul_ps(fscal,dz32); |
| 551 | |
| 552 | /* Update vectorial force */ |
| 553 | fix3 = _mm_add_ps(fix3,tx); |
| 554 | fiy3 = _mm_add_ps(fiy3,ty); |
| 555 | fiz3 = _mm_add_ps(fiz3,tz); |
| 556 | |
| 557 | fjx2 = _mm_add_ps(fjx2,tx); |
| 558 | fjy2 = _mm_add_ps(fjy2,ty); |
| 559 | fjz2 = _mm_add_ps(fjz2,tz); |
| 560 | |
| 561 | /************************** |
| 562 | * CALCULATE INTERACTIONS * |
| 563 | **************************/ |
| 564 | |
| 565 | /* REACTION-FIELD ELECTROSTATICS */ |
| 566 | velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf)); |
| 567 | felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2)); |
| 568 | |
| 569 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 570 | velecsum = _mm_add_ps(velecsum,velec); |
| 571 | |
| 572 | fscal = felec; |
| 573 | |
| 574 | /* Calculate temporary vectorial force */ |
| 575 | tx = _mm_mul_ps(fscal,dx33); |
| 576 | ty = _mm_mul_ps(fscal,dy33); |
| 577 | tz = _mm_mul_ps(fscal,dz33); |
| 578 | |
| 579 | /* Update vectorial force */ |
| 580 | fix3 = _mm_add_ps(fix3,tx); |
| 581 | fiy3 = _mm_add_ps(fiy3,ty); |
| 582 | fiz3 = _mm_add_ps(fiz3,tz); |
| 583 | |
| 584 | fjx3 = _mm_add_ps(fjx3,tx); |
| 585 | fjy3 = _mm_add_ps(fjy3,ty); |
| 586 | fjz3 = _mm_add_ps(fjz3,tz); |
| 587 | |
| 588 | fjptrA = f+j_coord_offsetA; |
| 589 | fjptrB = f+j_coord_offsetB; |
| 590 | fjptrC = f+j_coord_offsetC; |
| 591 | fjptrD = f+j_coord_offsetD; |
| 592 | |
| 593 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
| 594 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
| 595 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
| 596 | |
| 597 | /* Inner loop uses 323 flops */ |
| 598 | } |
| 599 | |
| 600 | if(jidx<j_index_end) |
| 601 | { |
| 602 | |
| 603 | /* Get j neighbor index, and coordinate index */ |
| 604 | jnrlistA = jjnr[jidx]; |
| 605 | jnrlistB = jjnr[jidx+1]; |
| 606 | jnrlistC = jjnr[jidx+2]; |
| 607 | jnrlistD = jjnr[jidx+3]; |
| 608 | /* Sign of each element will be negative for non-real atoms. |
| 609 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
| 610 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
| 611 | */ |
| 612 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
| 613 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
| 614 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
| 615 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
| 616 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
| 617 | j_coord_offsetA = DIM3*jnrA; |
| 618 | j_coord_offsetB = DIM3*jnrB; |
| 619 | j_coord_offsetC = DIM3*jnrC; |
| 620 | j_coord_offsetD = DIM3*jnrD; |
| 621 | |
| 622 | /* load j atom coordinates */ |
| 623 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
| 624 | x+j_coord_offsetC,x+j_coord_offsetD, |
| 625 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
| 626 | &jy2,&jz2,&jx3,&jy3,&jz3); |
| 627 | |
| 628 | /* Calculate displacement vector */ |
| 629 | dx00 = _mm_sub_ps(ix0,jx0); |
| 630 | dy00 = _mm_sub_ps(iy0,jy0); |
| 631 | dz00 = _mm_sub_ps(iz0,jz0); |
| 632 | dx11 = _mm_sub_ps(ix1,jx1); |
| 633 | dy11 = _mm_sub_ps(iy1,jy1); |
| 634 | dz11 = _mm_sub_ps(iz1,jz1); |
| 635 | dx12 = _mm_sub_ps(ix1,jx2); |
| 636 | dy12 = _mm_sub_ps(iy1,jy2); |
| 637 | dz12 = _mm_sub_ps(iz1,jz2); |
| 638 | dx13 = _mm_sub_ps(ix1,jx3); |
| 639 | dy13 = _mm_sub_ps(iy1,jy3); |
| 640 | dz13 = _mm_sub_ps(iz1,jz3); |
| 641 | dx21 = _mm_sub_ps(ix2,jx1); |
| 642 | dy21 = _mm_sub_ps(iy2,jy1); |
| 643 | dz21 = _mm_sub_ps(iz2,jz1); |
| 644 | dx22 = _mm_sub_ps(ix2,jx2); |
| 645 | dy22 = _mm_sub_ps(iy2,jy2); |
| 646 | dz22 = _mm_sub_ps(iz2,jz2); |
| 647 | dx23 = _mm_sub_ps(ix2,jx3); |
| 648 | dy23 = _mm_sub_ps(iy2,jy3); |
| 649 | dz23 = _mm_sub_ps(iz2,jz3); |
| 650 | dx31 = _mm_sub_ps(ix3,jx1); |
| 651 | dy31 = _mm_sub_ps(iy3,jy1); |
| 652 | dz31 = _mm_sub_ps(iz3,jz1); |
| 653 | dx32 = _mm_sub_ps(ix3,jx2); |
| 654 | dy32 = _mm_sub_ps(iy3,jy2); |
| 655 | dz32 = _mm_sub_ps(iz3,jz2); |
| 656 | dx33 = _mm_sub_ps(ix3,jx3); |
| 657 | dy33 = _mm_sub_ps(iy3,jy3); |
| 658 | dz33 = _mm_sub_ps(iz3,jz3); |
| 659 | |
| 660 | /* Calculate squared distance and things based on it */ |
| 661 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
| 662 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
| 663 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
| 664 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
| 665 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
| 666 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
| 667 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
| 668 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
| 669 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
| 670 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
| 671 | |
| 672 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
| 673 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
| 674 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
| 675 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
| 676 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
| 677 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
| 678 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
| 679 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
| 680 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
| 681 | |
| 682 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
| 683 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
| 684 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
| 685 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
| 686 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
| 687 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
| 688 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
| 689 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
| 690 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
| 691 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
| 692 | |
| 693 | fjx0 = _mm_setzero_ps(); |
| 694 | fjy0 = _mm_setzero_ps(); |
| 695 | fjz0 = _mm_setzero_ps(); |
| 696 | fjx1 = _mm_setzero_ps(); |
| 697 | fjy1 = _mm_setzero_ps(); |
| 698 | fjz1 = _mm_setzero_ps(); |
| 699 | fjx2 = _mm_setzero_ps(); |
| 700 | fjy2 = _mm_setzero_ps(); |
| 701 | fjz2 = _mm_setzero_ps(); |
| 702 | fjx3 = _mm_setzero_ps(); |
| 703 | fjy3 = _mm_setzero_ps(); |
| 704 | fjz3 = _mm_setzero_ps(); |
| 705 | |
| 706 | /************************** |
| 707 | * CALCULATE INTERACTIONS * |
| 708 | **************************/ |
| 709 | |
| 710 | /* LENNARD-JONES DISPERSION/REPULSION */ |
| 711 | |
| 712 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
| 713 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
| 714 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
| 715 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
| 716 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
| 717 | |
| 718 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 719 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
| 720 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
| 721 | |
| 722 | fscal = fvdw; |
| 723 | |
| 724 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 725 | |
| 726 | /* Calculate temporary vectorial force */ |
| 727 | tx = _mm_mul_ps(fscal,dx00); |
| 728 | ty = _mm_mul_ps(fscal,dy00); |
| 729 | tz = _mm_mul_ps(fscal,dz00); |
| 730 | |
| 731 | /* Update vectorial force */ |
| 732 | fix0 = _mm_add_ps(fix0,tx); |
| 733 | fiy0 = _mm_add_ps(fiy0,ty); |
| 734 | fiz0 = _mm_add_ps(fiz0,tz); |
| 735 | |
| 736 | fjx0 = _mm_add_ps(fjx0,tx); |
| 737 | fjy0 = _mm_add_ps(fjy0,ty); |
| 738 | fjz0 = _mm_add_ps(fjz0,tz); |
| 739 | |
| 740 | /************************** |
| 741 | * CALCULATE INTERACTIONS * |
| 742 | **************************/ |
| 743 | |
| 744 | /* REACTION-FIELD ELECTROSTATICS */ |
| 745 | velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf)); |
| 746 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
| 747 | |
| 748 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 749 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 750 | velecsum = _mm_add_ps(velecsum,velec); |
| 751 | |
| 752 | fscal = felec; |
| 753 | |
| 754 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 755 | |
| 756 | /* Calculate temporary vectorial force */ |
| 757 | tx = _mm_mul_ps(fscal,dx11); |
| 758 | ty = _mm_mul_ps(fscal,dy11); |
| 759 | tz = _mm_mul_ps(fscal,dz11); |
| 760 | |
| 761 | /* Update vectorial force */ |
| 762 | fix1 = _mm_add_ps(fix1,tx); |
| 763 | fiy1 = _mm_add_ps(fiy1,ty); |
| 764 | fiz1 = _mm_add_ps(fiz1,tz); |
| 765 | |
| 766 | fjx1 = _mm_add_ps(fjx1,tx); |
| 767 | fjy1 = _mm_add_ps(fjy1,ty); |
| 768 | fjz1 = _mm_add_ps(fjz1,tz); |
| 769 | |
| 770 | /************************** |
| 771 | * CALCULATE INTERACTIONS * |
| 772 | **************************/ |
| 773 | |
| 774 | /* REACTION-FIELD ELECTROSTATICS */ |
| 775 | velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf)); |
| 776 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
| 777 | |
| 778 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 779 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 780 | velecsum = _mm_add_ps(velecsum,velec); |
| 781 | |
| 782 | fscal = felec; |
| 783 | |
| 784 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 785 | |
| 786 | /* Calculate temporary vectorial force */ |
| 787 | tx = _mm_mul_ps(fscal,dx12); |
| 788 | ty = _mm_mul_ps(fscal,dy12); |
| 789 | tz = _mm_mul_ps(fscal,dz12); |
| 790 | |
| 791 | /* Update vectorial force */ |
| 792 | fix1 = _mm_add_ps(fix1,tx); |
| 793 | fiy1 = _mm_add_ps(fiy1,ty); |
| 794 | fiz1 = _mm_add_ps(fiz1,tz); |
| 795 | |
| 796 | fjx2 = _mm_add_ps(fjx2,tx); |
| 797 | fjy2 = _mm_add_ps(fjy2,ty); |
| 798 | fjz2 = _mm_add_ps(fjz2,tz); |
| 799 | |
| 800 | /************************** |
| 801 | * CALCULATE INTERACTIONS * |
| 802 | **************************/ |
| 803 | |
| 804 | /* REACTION-FIELD ELECTROSTATICS */ |
| 805 | velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf)); |
| 806 | felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2)); |
| 807 | |
| 808 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 809 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 810 | velecsum = _mm_add_ps(velecsum,velec); |
| 811 | |
| 812 | fscal = felec; |
| 813 | |
| 814 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 815 | |
| 816 | /* Calculate temporary vectorial force */ |
| 817 | tx = _mm_mul_ps(fscal,dx13); |
| 818 | ty = _mm_mul_ps(fscal,dy13); |
| 819 | tz = _mm_mul_ps(fscal,dz13); |
| 820 | |
| 821 | /* Update vectorial force */ |
| 822 | fix1 = _mm_add_ps(fix1,tx); |
| 823 | fiy1 = _mm_add_ps(fiy1,ty); |
| 824 | fiz1 = _mm_add_ps(fiz1,tz); |
| 825 | |
| 826 | fjx3 = _mm_add_ps(fjx3,tx); |
| 827 | fjy3 = _mm_add_ps(fjy3,ty); |
| 828 | fjz3 = _mm_add_ps(fjz3,tz); |
| 829 | |
| 830 | /************************** |
| 831 | * CALCULATE INTERACTIONS * |
| 832 | **************************/ |
| 833 | |
| 834 | /* REACTION-FIELD ELECTROSTATICS */ |
| 835 | velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf)); |
| 836 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
| 837 | |
| 838 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 839 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 840 | velecsum = _mm_add_ps(velecsum,velec); |
| 841 | |
| 842 | fscal = felec; |
| 843 | |
| 844 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 845 | |
| 846 | /* Calculate temporary vectorial force */ |
| 847 | tx = _mm_mul_ps(fscal,dx21); |
| 848 | ty = _mm_mul_ps(fscal,dy21); |
| 849 | tz = _mm_mul_ps(fscal,dz21); |
| 850 | |
| 851 | /* Update vectorial force */ |
| 852 | fix2 = _mm_add_ps(fix2,tx); |
| 853 | fiy2 = _mm_add_ps(fiy2,ty); |
| 854 | fiz2 = _mm_add_ps(fiz2,tz); |
| 855 | |
| 856 | fjx1 = _mm_add_ps(fjx1,tx); |
| 857 | fjy1 = _mm_add_ps(fjy1,ty); |
| 858 | fjz1 = _mm_add_ps(fjz1,tz); |
| 859 | |
| 860 | /************************** |
| 861 | * CALCULATE INTERACTIONS * |
| 862 | **************************/ |
| 863 | |
| 864 | /* REACTION-FIELD ELECTROSTATICS */ |
| 865 | velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf)); |
| 866 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
| 867 | |
| 868 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 869 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 870 | velecsum = _mm_add_ps(velecsum,velec); |
| 871 | |
| 872 | fscal = felec; |
| 873 | |
| 874 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 875 | |
| 876 | /* Calculate temporary vectorial force */ |
| 877 | tx = _mm_mul_ps(fscal,dx22); |
| 878 | ty = _mm_mul_ps(fscal,dy22); |
| 879 | tz = _mm_mul_ps(fscal,dz22); |
| 880 | |
| 881 | /* Update vectorial force */ |
| 882 | fix2 = _mm_add_ps(fix2,tx); |
| 883 | fiy2 = _mm_add_ps(fiy2,ty); |
| 884 | fiz2 = _mm_add_ps(fiz2,tz); |
| 885 | |
| 886 | fjx2 = _mm_add_ps(fjx2,tx); |
| 887 | fjy2 = _mm_add_ps(fjy2,ty); |
| 888 | fjz2 = _mm_add_ps(fjz2,tz); |
| 889 | |
| 890 | /************************** |
| 891 | * CALCULATE INTERACTIONS * |
| 892 | **************************/ |
| 893 | |
| 894 | /* REACTION-FIELD ELECTROSTATICS */ |
| 895 | velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf)); |
| 896 | felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2)); |
| 897 | |
| 898 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 899 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 900 | velecsum = _mm_add_ps(velecsum,velec); |
| 901 | |
| 902 | fscal = felec; |
| 903 | |
| 904 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 905 | |
| 906 | /* Calculate temporary vectorial force */ |
| 907 | tx = _mm_mul_ps(fscal,dx23); |
| 908 | ty = _mm_mul_ps(fscal,dy23); |
| 909 | tz = _mm_mul_ps(fscal,dz23); |
| 910 | |
| 911 | /* Update vectorial force */ |
| 912 | fix2 = _mm_add_ps(fix2,tx); |
| 913 | fiy2 = _mm_add_ps(fiy2,ty); |
| 914 | fiz2 = _mm_add_ps(fiz2,tz); |
| 915 | |
| 916 | fjx3 = _mm_add_ps(fjx3,tx); |
| 917 | fjy3 = _mm_add_ps(fjy3,ty); |
| 918 | fjz3 = _mm_add_ps(fjz3,tz); |
| 919 | |
| 920 | /************************** |
| 921 | * CALCULATE INTERACTIONS * |
| 922 | **************************/ |
| 923 | |
| 924 | /* REACTION-FIELD ELECTROSTATICS */ |
| 925 | velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf)); |
| 926 | felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2)); |
| 927 | |
| 928 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 929 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 930 | velecsum = _mm_add_ps(velecsum,velec); |
| 931 | |
| 932 | fscal = felec; |
| 933 | |
| 934 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 935 | |
| 936 | /* Calculate temporary vectorial force */ |
| 937 | tx = _mm_mul_ps(fscal,dx31); |
| 938 | ty = _mm_mul_ps(fscal,dy31); |
| 939 | tz = _mm_mul_ps(fscal,dz31); |
| 940 | |
| 941 | /* Update vectorial force */ |
| 942 | fix3 = _mm_add_ps(fix3,tx); |
| 943 | fiy3 = _mm_add_ps(fiy3,ty); |
| 944 | fiz3 = _mm_add_ps(fiz3,tz); |
| 945 | |
| 946 | fjx1 = _mm_add_ps(fjx1,tx); |
| 947 | fjy1 = _mm_add_ps(fjy1,ty); |
| 948 | fjz1 = _mm_add_ps(fjz1,tz); |
| 949 | |
| 950 | /************************** |
| 951 | * CALCULATE INTERACTIONS * |
| 952 | **************************/ |
| 953 | |
| 954 | /* REACTION-FIELD ELECTROSTATICS */ |
| 955 | velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf)); |
| 956 | felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2)); |
| 957 | |
| 958 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 959 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 960 | velecsum = _mm_add_ps(velecsum,velec); |
| 961 | |
| 962 | fscal = felec; |
| 963 | |
| 964 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 965 | |
| 966 | /* Calculate temporary vectorial force */ |
| 967 | tx = _mm_mul_ps(fscal,dx32); |
| 968 | ty = _mm_mul_ps(fscal,dy32); |
| 969 | tz = _mm_mul_ps(fscal,dz32); |
| 970 | |
| 971 | /* Update vectorial force */ |
| 972 | fix3 = _mm_add_ps(fix3,tx); |
| 973 | fiy3 = _mm_add_ps(fiy3,ty); |
| 974 | fiz3 = _mm_add_ps(fiz3,tz); |
| 975 | |
| 976 | fjx2 = _mm_add_ps(fjx2,tx); |
| 977 | fjy2 = _mm_add_ps(fjy2,ty); |
| 978 | fjz2 = _mm_add_ps(fjz2,tz); |
| 979 | |
| 980 | /************************** |
| 981 | * CALCULATE INTERACTIONS * |
| 982 | **************************/ |
| 983 | |
| 984 | /* REACTION-FIELD ELECTROSTATICS */ |
| 985 | velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf)); |
| 986 | felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2)); |
| 987 | |
| 988 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 989 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 990 | velecsum = _mm_add_ps(velecsum,velec); |
| 991 | |
| 992 | fscal = felec; |
| 993 | |
| 994 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 995 | |
| 996 | /* Calculate temporary vectorial force */ |
| 997 | tx = _mm_mul_ps(fscal,dx33); |
| 998 | ty = _mm_mul_ps(fscal,dy33); |
| 999 | tz = _mm_mul_ps(fscal,dz33); |
| 1000 | |
| 1001 | /* Update vectorial force */ |
| 1002 | fix3 = _mm_add_ps(fix3,tx); |
| 1003 | fiy3 = _mm_add_ps(fiy3,ty); |
| 1004 | fiz3 = _mm_add_ps(fiz3,tz); |
| 1005 | |
| 1006 | fjx3 = _mm_add_ps(fjx3,tx); |
| 1007 | fjy3 = _mm_add_ps(fjy3,ty); |
| 1008 | fjz3 = _mm_add_ps(fjz3,tz); |
| 1009 | |
| 1010 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
| 1011 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
| 1012 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
| 1013 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
| 1014 | |
| 1015 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
| 1016 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
| 1017 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
| 1018 | |
| 1019 | /* Inner loop uses 323 flops */ |
| 1020 | } |
| 1021 | |
| 1022 | /* End of innermost loop */ |
| 1023 | |
| 1024 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
| 1025 | f+i_coord_offset,fshift+i_shift_offset); |
| 1026 | |
| 1027 | ggid = gid[iidx]; |
| 1028 | /* Update potential energies */ |
| 1029 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
| 1030 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
| 1031 | |
| 1032 | /* Increment number of inner iterations */ |
| 1033 | inneriter += j_index_end - j_index_start; |
| 1034 | |
| 1035 | /* Outer loop uses 26 flops */ |
| 1036 | } |
| 1037 | |
| 1038 | /* Increment number of outer iterations */ |
| 1039 | outeriter += nri; |
| 1040 | |
| 1041 | /* Update outer/inner flops */ |
| 1042 | |
| 1043 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*323)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_VF] += outeriter*26 + inneriter*323; |
| 1044 | } |
| 1045 | /* |
| 1046 | * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_sse4_1_single |
| 1047 | * Electrostatics interaction: ReactionField |
| 1048 | * VdW interaction: LennardJones |
| 1049 | * Geometry: Water4-Water4 |
| 1050 | * Calculate force/pot: Force |
| 1051 | */ |
| 1052 | void |
| 1053 | nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_sse4_1_single |
| 1054 | (t_nblist * gmx_restrict nlist, |
| 1055 | rvec * gmx_restrict xx, |
| 1056 | rvec * gmx_restrict ff, |
| 1057 | t_forcerec * gmx_restrict fr, |
| 1058 | t_mdatoms * gmx_restrict mdatoms, |
| 1059 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
| 1060 | t_nrnb * gmx_restrict nrnb) |
| 1061 | { |
| 1062 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
| 1063 | * just 0 for non-waters. |
| 1064 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
| 1065 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
| 1066 | */ |
| 1067 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
| 1068 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
| 1069 | int jnrA,jnrB,jnrC,jnrD; |
| 1070 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
| 1071 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
| 1072 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
| 1073 | real rcutoff_scalar; |
| 1074 | real *shiftvec,*fshift,*x,*f; |
| 1075 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
| 1076 | real scratch[4*DIM3]; |
| 1077 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
| 1078 | int vdwioffset0; |
| 1079 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
| 1080 | int vdwioffset1; |
| 1081 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
| 1082 | int vdwioffset2; |
| 1083 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
| 1084 | int vdwioffset3; |
| 1085 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
| 1086 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
| 1087 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
| 1088 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
| 1089 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
| 1090 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
| 1091 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
| 1092 | int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D; |
| 1093 | __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
| 1094 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
| 1095 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
| 1096 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
| 1097 | __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13; |
| 1098 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
| 1099 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
| 1100 | __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23; |
| 1101 | __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31; |
| 1102 | __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32; |
| 1103 | __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33; |
| 1104 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
| 1105 | real *charge; |
| 1106 | int nvdwtype; |
| 1107 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
| 1108 | int *vdwtype; |
| 1109 | real *vdwparam; |
| 1110 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
| 1111 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
| 1112 | __m128 dummy_mask,cutoff_mask; |
| 1113 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
| 1114 | __m128 one = _mm_set1_ps(1.0); |
| 1115 | __m128 two = _mm_set1_ps(2.0); |
| 1116 | x = xx[0]; |
| 1117 | f = ff[0]; |
| 1118 | |
| 1119 | nri = nlist->nri; |
| 1120 | iinr = nlist->iinr; |
| 1121 | jindex = nlist->jindex; |
| 1122 | jjnr = nlist->jjnr; |
| 1123 | shiftidx = nlist->shift; |
| 1124 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
| 1125 | shiftvec = fr->shift_vec[0]; |
| 1126 | fshift = fr->fshift[0]; |
| 1127 | facel = _mm_set1_ps(fr->epsfac); |
| 1128 | charge = mdatoms->chargeA; |
| 1129 | krf = _mm_set1_ps(fr->ic->k_rf); |
| 1130 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
| 1131 | crf = _mm_set1_ps(fr->ic->c_rf); |
| 1132 | nvdwtype = fr->ntype; |
| 1133 | vdwparam = fr->nbfp; |
| 1134 | vdwtype = mdatoms->typeA; |
| 1135 | |
| 1136 | /* Setup water-specific parameters */ |
| 1137 | inr = nlist->iinr[0]; |
| 1138 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
| 1139 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
| 1140 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
| 1141 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
| 1142 | |
| 1143 | jq1 = _mm_set1_ps(charge[inr+1]); |
| 1144 | jq2 = _mm_set1_ps(charge[inr+2]); |
| 1145 | jq3 = _mm_set1_ps(charge[inr+3]); |
| 1146 | vdwjidx0A = 2*vdwtype[inr+0]; |
| 1147 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
| 1148 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
| 1149 | qq11 = _mm_mul_ps(iq1,jq1); |
| 1150 | qq12 = _mm_mul_ps(iq1,jq2); |
| 1151 | qq13 = _mm_mul_ps(iq1,jq3); |
| 1152 | qq21 = _mm_mul_ps(iq2,jq1); |
| 1153 | qq22 = _mm_mul_ps(iq2,jq2); |
| 1154 | qq23 = _mm_mul_ps(iq2,jq3); |
| 1155 | qq31 = _mm_mul_ps(iq3,jq1); |
| 1156 | qq32 = _mm_mul_ps(iq3,jq2); |
| 1157 | qq33 = _mm_mul_ps(iq3,jq3); |
| 1158 | |
| 1159 | /* Avoid stupid compiler warnings */ |
| 1160 | jnrA = jnrB = jnrC = jnrD = 0; |
| 1161 | j_coord_offsetA = 0; |
| 1162 | j_coord_offsetB = 0; |
| 1163 | j_coord_offsetC = 0; |
| 1164 | j_coord_offsetD = 0; |
| 1165 | |
| 1166 | outeriter = 0; |
| 1167 | inneriter = 0; |
| 1168 | |
| 1169 | for(iidx=0;iidx<4*DIM3;iidx++) |
| 1170 | { |
| 1171 | scratch[iidx] = 0.0; |
| 1172 | } |
| 1173 | |
| 1174 | /* Start outer loop over neighborlists */ |
| 1175 | for(iidx=0; iidx<nri; iidx++) |
| 1176 | { |
| 1177 | /* Load shift vector for this list */ |
| 1178 | i_shift_offset = DIM3*shiftidx[iidx]; |
| 1179 | |
| 1180 | /* Load limits for loop over neighbors */ |
| 1181 | j_index_start = jindex[iidx]; |
| 1182 | j_index_end = jindex[iidx+1]; |
| 1183 | |
| 1184 | /* Get outer coordinate index */ |
| 1185 | inr = iinr[iidx]; |
| 1186 | i_coord_offset = DIM3*inr; |
| 1187 | |
| 1188 | /* Load i particle coords and add shift vector */ |
| 1189 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
| 1190 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
| 1191 | |
| 1192 | fix0 = _mm_setzero_ps(); |
| 1193 | fiy0 = _mm_setzero_ps(); |
| 1194 | fiz0 = _mm_setzero_ps(); |
| 1195 | fix1 = _mm_setzero_ps(); |
| 1196 | fiy1 = _mm_setzero_ps(); |
| 1197 | fiz1 = _mm_setzero_ps(); |
| 1198 | fix2 = _mm_setzero_ps(); |
| 1199 | fiy2 = _mm_setzero_ps(); |
| 1200 | fiz2 = _mm_setzero_ps(); |
| 1201 | fix3 = _mm_setzero_ps(); |
| 1202 | fiy3 = _mm_setzero_ps(); |
| 1203 | fiz3 = _mm_setzero_ps(); |
| 1204 | |
| 1205 | /* Start inner kernel loop */ |
| 1206 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
| 1207 | { |
| 1208 | |
| 1209 | /* Get j neighbor index, and coordinate index */ |
| 1210 | jnrA = jjnr[jidx]; |
| 1211 | jnrB = jjnr[jidx+1]; |
| 1212 | jnrC = jjnr[jidx+2]; |
| 1213 | jnrD = jjnr[jidx+3]; |
| 1214 | j_coord_offsetA = DIM3*jnrA; |
| 1215 | j_coord_offsetB = DIM3*jnrB; |
| 1216 | j_coord_offsetC = DIM3*jnrC; |
| 1217 | j_coord_offsetD = DIM3*jnrD; |
| 1218 | |
| 1219 | /* load j atom coordinates */ |
| 1220 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
| 1221 | x+j_coord_offsetC,x+j_coord_offsetD, |
| 1222 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
| 1223 | &jy2,&jz2,&jx3,&jy3,&jz3); |
| 1224 | |
| 1225 | /* Calculate displacement vector */ |
| 1226 | dx00 = _mm_sub_ps(ix0,jx0); |
| 1227 | dy00 = _mm_sub_ps(iy0,jy0); |
| 1228 | dz00 = _mm_sub_ps(iz0,jz0); |
| 1229 | dx11 = _mm_sub_ps(ix1,jx1); |
| 1230 | dy11 = _mm_sub_ps(iy1,jy1); |
| 1231 | dz11 = _mm_sub_ps(iz1,jz1); |
| 1232 | dx12 = _mm_sub_ps(ix1,jx2); |
| 1233 | dy12 = _mm_sub_ps(iy1,jy2); |
| 1234 | dz12 = _mm_sub_ps(iz1,jz2); |
| 1235 | dx13 = _mm_sub_ps(ix1,jx3); |
| 1236 | dy13 = _mm_sub_ps(iy1,jy3); |
| 1237 | dz13 = _mm_sub_ps(iz1,jz3); |
| 1238 | dx21 = _mm_sub_ps(ix2,jx1); |
| 1239 | dy21 = _mm_sub_ps(iy2,jy1); |
| 1240 | dz21 = _mm_sub_ps(iz2,jz1); |
| 1241 | dx22 = _mm_sub_ps(ix2,jx2); |
| 1242 | dy22 = _mm_sub_ps(iy2,jy2); |
| 1243 | dz22 = _mm_sub_ps(iz2,jz2); |
| 1244 | dx23 = _mm_sub_ps(ix2,jx3); |
| 1245 | dy23 = _mm_sub_ps(iy2,jy3); |
| 1246 | dz23 = _mm_sub_ps(iz2,jz3); |
| 1247 | dx31 = _mm_sub_ps(ix3,jx1); |
| 1248 | dy31 = _mm_sub_ps(iy3,jy1); |
| 1249 | dz31 = _mm_sub_ps(iz3,jz1); |
| 1250 | dx32 = _mm_sub_ps(ix3,jx2); |
| 1251 | dy32 = _mm_sub_ps(iy3,jy2); |
| 1252 | dz32 = _mm_sub_ps(iz3,jz2); |
| 1253 | dx33 = _mm_sub_ps(ix3,jx3); |
| 1254 | dy33 = _mm_sub_ps(iy3,jy3); |
| 1255 | dz33 = _mm_sub_ps(iz3,jz3); |
| 1256 | |
| 1257 | /* Calculate squared distance and things based on it */ |
| 1258 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
| 1259 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
| 1260 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
| 1261 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
| 1262 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
| 1263 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
| 1264 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
| 1265 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
| 1266 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
| 1267 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
| 1268 | |
| 1269 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
| 1270 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
| 1271 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
| 1272 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
| 1273 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
| 1274 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
| 1275 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
| 1276 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
| 1277 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
| 1278 | |
| 1279 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
| 1280 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
| 1281 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
| 1282 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
| 1283 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
| 1284 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
| 1285 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
| 1286 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
| 1287 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
| 1288 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
| 1289 | |
| 1290 | fjx0 = _mm_setzero_ps(); |
| 1291 | fjy0 = _mm_setzero_ps(); |
| 1292 | fjz0 = _mm_setzero_ps(); |
| 1293 | fjx1 = _mm_setzero_ps(); |
| 1294 | fjy1 = _mm_setzero_ps(); |
| 1295 | fjz1 = _mm_setzero_ps(); |
| 1296 | fjx2 = _mm_setzero_ps(); |
| 1297 | fjy2 = _mm_setzero_ps(); |
| 1298 | fjz2 = _mm_setzero_ps(); |
| 1299 | fjx3 = _mm_setzero_ps(); |
| 1300 | fjy3 = _mm_setzero_ps(); |
| 1301 | fjz3 = _mm_setzero_ps(); |
| 1302 | |
| 1303 | /************************** |
| 1304 | * CALCULATE INTERACTIONS * |
| 1305 | **************************/ |
| 1306 | |
| 1307 | /* LENNARD-JONES DISPERSION/REPULSION */ |
| 1308 | |
| 1309 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
| 1310 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
| 1311 | |
| 1312 | fscal = fvdw; |
| 1313 | |
| 1314 | /* Calculate temporary vectorial force */ |
| 1315 | tx = _mm_mul_ps(fscal,dx00); |
| 1316 | ty = _mm_mul_ps(fscal,dy00); |
| 1317 | tz = _mm_mul_ps(fscal,dz00); |
| 1318 | |
| 1319 | /* Update vectorial force */ |
| 1320 | fix0 = _mm_add_ps(fix0,tx); |
| 1321 | fiy0 = _mm_add_ps(fiy0,ty); |
| 1322 | fiz0 = _mm_add_ps(fiz0,tz); |
| 1323 | |
| 1324 | fjx0 = _mm_add_ps(fjx0,tx); |
| 1325 | fjy0 = _mm_add_ps(fjy0,ty); |
| 1326 | fjz0 = _mm_add_ps(fjz0,tz); |
| 1327 | |
| 1328 | /************************** |
| 1329 | * CALCULATE INTERACTIONS * |
| 1330 | **************************/ |
| 1331 | |
| 1332 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1333 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
| 1334 | |
| 1335 | fscal = felec; |
| 1336 | |
| 1337 | /* Calculate temporary vectorial force */ |
| 1338 | tx = _mm_mul_ps(fscal,dx11); |
| 1339 | ty = _mm_mul_ps(fscal,dy11); |
| 1340 | tz = _mm_mul_ps(fscal,dz11); |
| 1341 | |
| 1342 | /* Update vectorial force */ |
| 1343 | fix1 = _mm_add_ps(fix1,tx); |
| 1344 | fiy1 = _mm_add_ps(fiy1,ty); |
| 1345 | fiz1 = _mm_add_ps(fiz1,tz); |
| 1346 | |
| 1347 | fjx1 = _mm_add_ps(fjx1,tx); |
| 1348 | fjy1 = _mm_add_ps(fjy1,ty); |
| 1349 | fjz1 = _mm_add_ps(fjz1,tz); |
| 1350 | |
| 1351 | /************************** |
| 1352 | * CALCULATE INTERACTIONS * |
| 1353 | **************************/ |
| 1354 | |
| 1355 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1356 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
| 1357 | |
| 1358 | fscal = felec; |
| 1359 | |
| 1360 | /* Calculate temporary vectorial force */ |
| 1361 | tx = _mm_mul_ps(fscal,dx12); |
| 1362 | ty = _mm_mul_ps(fscal,dy12); |
| 1363 | tz = _mm_mul_ps(fscal,dz12); |
| 1364 | |
| 1365 | /* Update vectorial force */ |
| 1366 | fix1 = _mm_add_ps(fix1,tx); |
| 1367 | fiy1 = _mm_add_ps(fiy1,ty); |
| 1368 | fiz1 = _mm_add_ps(fiz1,tz); |
| 1369 | |
| 1370 | fjx2 = _mm_add_ps(fjx2,tx); |
| 1371 | fjy2 = _mm_add_ps(fjy2,ty); |
| 1372 | fjz2 = _mm_add_ps(fjz2,tz); |
| 1373 | |
| 1374 | /************************** |
| 1375 | * CALCULATE INTERACTIONS * |
| 1376 | **************************/ |
| 1377 | |
| 1378 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1379 | felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2)); |
| 1380 | |
| 1381 | fscal = felec; |
| 1382 | |
| 1383 | /* Calculate temporary vectorial force */ |
| 1384 | tx = _mm_mul_ps(fscal,dx13); |
| 1385 | ty = _mm_mul_ps(fscal,dy13); |
| 1386 | tz = _mm_mul_ps(fscal,dz13); |
| 1387 | |
| 1388 | /* Update vectorial force */ |
| 1389 | fix1 = _mm_add_ps(fix1,tx); |
| 1390 | fiy1 = _mm_add_ps(fiy1,ty); |
| 1391 | fiz1 = _mm_add_ps(fiz1,tz); |
| 1392 | |
| 1393 | fjx3 = _mm_add_ps(fjx3,tx); |
| 1394 | fjy3 = _mm_add_ps(fjy3,ty); |
| 1395 | fjz3 = _mm_add_ps(fjz3,tz); |
| 1396 | |
| 1397 | /************************** |
| 1398 | * CALCULATE INTERACTIONS * |
| 1399 | **************************/ |
| 1400 | |
| 1401 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1402 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
| 1403 | |
| 1404 | fscal = felec; |
| 1405 | |
| 1406 | /* Calculate temporary vectorial force */ |
| 1407 | tx = _mm_mul_ps(fscal,dx21); |
| 1408 | ty = _mm_mul_ps(fscal,dy21); |
| 1409 | tz = _mm_mul_ps(fscal,dz21); |
| 1410 | |
| 1411 | /* Update vectorial force */ |
| 1412 | fix2 = _mm_add_ps(fix2,tx); |
| 1413 | fiy2 = _mm_add_ps(fiy2,ty); |
| 1414 | fiz2 = _mm_add_ps(fiz2,tz); |
| 1415 | |
| 1416 | fjx1 = _mm_add_ps(fjx1,tx); |
| 1417 | fjy1 = _mm_add_ps(fjy1,ty); |
| 1418 | fjz1 = _mm_add_ps(fjz1,tz); |
| 1419 | |
| 1420 | /************************** |
| 1421 | * CALCULATE INTERACTIONS * |
| 1422 | **************************/ |
| 1423 | |
| 1424 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1425 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
| 1426 | |
| 1427 | fscal = felec; |
| 1428 | |
| 1429 | /* Calculate temporary vectorial force */ |
| 1430 | tx = _mm_mul_ps(fscal,dx22); |
| 1431 | ty = _mm_mul_ps(fscal,dy22); |
| 1432 | tz = _mm_mul_ps(fscal,dz22); |
| 1433 | |
| 1434 | /* Update vectorial force */ |
| 1435 | fix2 = _mm_add_ps(fix2,tx); |
| 1436 | fiy2 = _mm_add_ps(fiy2,ty); |
| 1437 | fiz2 = _mm_add_ps(fiz2,tz); |
| 1438 | |
| 1439 | fjx2 = _mm_add_ps(fjx2,tx); |
| 1440 | fjy2 = _mm_add_ps(fjy2,ty); |
| 1441 | fjz2 = _mm_add_ps(fjz2,tz); |
| 1442 | |
| 1443 | /************************** |
| 1444 | * CALCULATE INTERACTIONS * |
| 1445 | **************************/ |
| 1446 | |
| 1447 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1448 | felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2)); |
| 1449 | |
| 1450 | fscal = felec; |
| 1451 | |
| 1452 | /* Calculate temporary vectorial force */ |
| 1453 | tx = _mm_mul_ps(fscal,dx23); |
| 1454 | ty = _mm_mul_ps(fscal,dy23); |
| 1455 | tz = _mm_mul_ps(fscal,dz23); |
| 1456 | |
| 1457 | /* Update vectorial force */ |
| 1458 | fix2 = _mm_add_ps(fix2,tx); |
| 1459 | fiy2 = _mm_add_ps(fiy2,ty); |
| 1460 | fiz2 = _mm_add_ps(fiz2,tz); |
| 1461 | |
| 1462 | fjx3 = _mm_add_ps(fjx3,tx); |
| 1463 | fjy3 = _mm_add_ps(fjy3,ty); |
| 1464 | fjz3 = _mm_add_ps(fjz3,tz); |
| 1465 | |
| 1466 | /************************** |
| 1467 | * CALCULATE INTERACTIONS * |
| 1468 | **************************/ |
| 1469 | |
| 1470 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1471 | felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2)); |
| 1472 | |
| 1473 | fscal = felec; |
| 1474 | |
| 1475 | /* Calculate temporary vectorial force */ |
| 1476 | tx = _mm_mul_ps(fscal,dx31); |
| 1477 | ty = _mm_mul_ps(fscal,dy31); |
| 1478 | tz = _mm_mul_ps(fscal,dz31); |
| 1479 | |
| 1480 | /* Update vectorial force */ |
| 1481 | fix3 = _mm_add_ps(fix3,tx); |
| 1482 | fiy3 = _mm_add_ps(fiy3,ty); |
| 1483 | fiz3 = _mm_add_ps(fiz3,tz); |
| 1484 | |
| 1485 | fjx1 = _mm_add_ps(fjx1,tx); |
| 1486 | fjy1 = _mm_add_ps(fjy1,ty); |
| 1487 | fjz1 = _mm_add_ps(fjz1,tz); |
| 1488 | |
| 1489 | /************************** |
| 1490 | * CALCULATE INTERACTIONS * |
| 1491 | **************************/ |
| 1492 | |
| 1493 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1494 | felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2)); |
| 1495 | |
| 1496 | fscal = felec; |
| 1497 | |
| 1498 | /* Calculate temporary vectorial force */ |
| 1499 | tx = _mm_mul_ps(fscal,dx32); |
| 1500 | ty = _mm_mul_ps(fscal,dy32); |
| 1501 | tz = _mm_mul_ps(fscal,dz32); |
| 1502 | |
| 1503 | /* Update vectorial force */ |
| 1504 | fix3 = _mm_add_ps(fix3,tx); |
| 1505 | fiy3 = _mm_add_ps(fiy3,ty); |
| 1506 | fiz3 = _mm_add_ps(fiz3,tz); |
| 1507 | |
| 1508 | fjx2 = _mm_add_ps(fjx2,tx); |
| 1509 | fjy2 = _mm_add_ps(fjy2,ty); |
| 1510 | fjz2 = _mm_add_ps(fjz2,tz); |
| 1511 | |
| 1512 | /************************** |
| 1513 | * CALCULATE INTERACTIONS * |
| 1514 | **************************/ |
| 1515 | |
| 1516 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1517 | felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2)); |
| 1518 | |
| 1519 | fscal = felec; |
| 1520 | |
| 1521 | /* Calculate temporary vectorial force */ |
| 1522 | tx = _mm_mul_ps(fscal,dx33); |
| 1523 | ty = _mm_mul_ps(fscal,dy33); |
| 1524 | tz = _mm_mul_ps(fscal,dz33); |
| 1525 | |
| 1526 | /* Update vectorial force */ |
| 1527 | fix3 = _mm_add_ps(fix3,tx); |
| 1528 | fiy3 = _mm_add_ps(fiy3,ty); |
| 1529 | fiz3 = _mm_add_ps(fiz3,tz); |
| 1530 | |
| 1531 | fjx3 = _mm_add_ps(fjx3,tx); |
| 1532 | fjy3 = _mm_add_ps(fjy3,ty); |
| 1533 | fjz3 = _mm_add_ps(fjz3,tz); |
| 1534 | |
| 1535 | fjptrA = f+j_coord_offsetA; |
| 1536 | fjptrB = f+j_coord_offsetB; |
| 1537 | fjptrC = f+j_coord_offsetC; |
| 1538 | fjptrD = f+j_coord_offsetD; |
| 1539 | |
| 1540 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
| 1541 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
| 1542 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
| 1543 | |
| 1544 | /* Inner loop uses 273 flops */ |
| 1545 | } |
| 1546 | |
| 1547 | if(jidx<j_index_end) |
| 1548 | { |
| 1549 | |
| 1550 | /* Get j neighbor index, and coordinate index */ |
| 1551 | jnrlistA = jjnr[jidx]; |
| 1552 | jnrlistB = jjnr[jidx+1]; |
| 1553 | jnrlistC = jjnr[jidx+2]; |
| 1554 | jnrlistD = jjnr[jidx+3]; |
| 1555 | /* Sign of each element will be negative for non-real atoms. |
| 1556 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
| 1557 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
| 1558 | */ |
| 1559 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
| 1560 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
| 1561 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
| 1562 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
| 1563 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
| 1564 | j_coord_offsetA = DIM3*jnrA; |
| 1565 | j_coord_offsetB = DIM3*jnrB; |
| 1566 | j_coord_offsetC = DIM3*jnrC; |
| 1567 | j_coord_offsetD = DIM3*jnrD; |
| 1568 | |
| 1569 | /* load j atom coordinates */ |
| 1570 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
| 1571 | x+j_coord_offsetC,x+j_coord_offsetD, |
| 1572 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
| 1573 | &jy2,&jz2,&jx3,&jy3,&jz3); |
| 1574 | |
| 1575 | /* Calculate displacement vector */ |
| 1576 | dx00 = _mm_sub_ps(ix0,jx0); |
| 1577 | dy00 = _mm_sub_ps(iy0,jy0); |
| 1578 | dz00 = _mm_sub_ps(iz0,jz0); |
| 1579 | dx11 = _mm_sub_ps(ix1,jx1); |
| 1580 | dy11 = _mm_sub_ps(iy1,jy1); |
| 1581 | dz11 = _mm_sub_ps(iz1,jz1); |
| 1582 | dx12 = _mm_sub_ps(ix1,jx2); |
| 1583 | dy12 = _mm_sub_ps(iy1,jy2); |
| 1584 | dz12 = _mm_sub_ps(iz1,jz2); |
| 1585 | dx13 = _mm_sub_ps(ix1,jx3); |
| 1586 | dy13 = _mm_sub_ps(iy1,jy3); |
| 1587 | dz13 = _mm_sub_ps(iz1,jz3); |
| 1588 | dx21 = _mm_sub_ps(ix2,jx1); |
| 1589 | dy21 = _mm_sub_ps(iy2,jy1); |
| 1590 | dz21 = _mm_sub_ps(iz2,jz1); |
| 1591 | dx22 = _mm_sub_ps(ix2,jx2); |
| 1592 | dy22 = _mm_sub_ps(iy2,jy2); |
| 1593 | dz22 = _mm_sub_ps(iz2,jz2); |
| 1594 | dx23 = _mm_sub_ps(ix2,jx3); |
| 1595 | dy23 = _mm_sub_ps(iy2,jy3); |
| 1596 | dz23 = _mm_sub_ps(iz2,jz3); |
| 1597 | dx31 = _mm_sub_ps(ix3,jx1); |
| 1598 | dy31 = _mm_sub_ps(iy3,jy1); |
| 1599 | dz31 = _mm_sub_ps(iz3,jz1); |
| 1600 | dx32 = _mm_sub_ps(ix3,jx2); |
| 1601 | dy32 = _mm_sub_ps(iy3,jy2); |
| 1602 | dz32 = _mm_sub_ps(iz3,jz2); |
| 1603 | dx33 = _mm_sub_ps(ix3,jx3); |
| 1604 | dy33 = _mm_sub_ps(iy3,jy3); |
| 1605 | dz33 = _mm_sub_ps(iz3,jz3); |
| 1606 | |
| 1607 | /* Calculate squared distance and things based on it */ |
| 1608 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
| 1609 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
| 1610 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
| 1611 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
| 1612 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
| 1613 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
| 1614 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
| 1615 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
| 1616 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
| 1617 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
| 1618 | |
| 1619 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
| 1620 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
| 1621 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
| 1622 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
| 1623 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
| 1624 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
| 1625 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
| 1626 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
| 1627 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
| 1628 | |
| 1629 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
| 1630 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
| 1631 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
| 1632 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
| 1633 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
| 1634 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
| 1635 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
| 1636 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
| 1637 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
| 1638 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
| 1639 | |
| 1640 | fjx0 = _mm_setzero_ps(); |
| 1641 | fjy0 = _mm_setzero_ps(); |
| 1642 | fjz0 = _mm_setzero_ps(); |
| 1643 | fjx1 = _mm_setzero_ps(); |
| 1644 | fjy1 = _mm_setzero_ps(); |
| 1645 | fjz1 = _mm_setzero_ps(); |
| 1646 | fjx2 = _mm_setzero_ps(); |
| 1647 | fjy2 = _mm_setzero_ps(); |
| 1648 | fjz2 = _mm_setzero_ps(); |
| 1649 | fjx3 = _mm_setzero_ps(); |
| 1650 | fjy3 = _mm_setzero_ps(); |
| 1651 | fjz3 = _mm_setzero_ps(); |
| 1652 | |
| 1653 | /************************** |
| 1654 | * CALCULATE INTERACTIONS * |
| 1655 | **************************/ |
| 1656 | |
| 1657 | /* LENNARD-JONES DISPERSION/REPULSION */ |
| 1658 | |
| 1659 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
| 1660 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
| 1661 | |
| 1662 | fscal = fvdw; |
| 1663 | |
| 1664 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 1665 | |
| 1666 | /* Calculate temporary vectorial force */ |
| 1667 | tx = _mm_mul_ps(fscal,dx00); |
| 1668 | ty = _mm_mul_ps(fscal,dy00); |
| 1669 | tz = _mm_mul_ps(fscal,dz00); |
| 1670 | |
| 1671 | /* Update vectorial force */ |
| 1672 | fix0 = _mm_add_ps(fix0,tx); |
| 1673 | fiy0 = _mm_add_ps(fiy0,ty); |
| 1674 | fiz0 = _mm_add_ps(fiz0,tz); |
| 1675 | |
| 1676 | fjx0 = _mm_add_ps(fjx0,tx); |
| 1677 | fjy0 = _mm_add_ps(fjy0,ty); |
| 1678 | fjz0 = _mm_add_ps(fjz0,tz); |
| 1679 | |
| 1680 | /************************** |
| 1681 | * CALCULATE INTERACTIONS * |
| 1682 | **************************/ |
| 1683 | |
| 1684 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1685 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
| 1686 | |
| 1687 | fscal = felec; |
| 1688 | |
| 1689 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 1690 | |
| 1691 | /* Calculate temporary vectorial force */ |
| 1692 | tx = _mm_mul_ps(fscal,dx11); |
| 1693 | ty = _mm_mul_ps(fscal,dy11); |
| 1694 | tz = _mm_mul_ps(fscal,dz11); |
| 1695 | |
| 1696 | /* Update vectorial force */ |
| 1697 | fix1 = _mm_add_ps(fix1,tx); |
| 1698 | fiy1 = _mm_add_ps(fiy1,ty); |
| 1699 | fiz1 = _mm_add_ps(fiz1,tz); |
| 1700 | |
| 1701 | fjx1 = _mm_add_ps(fjx1,tx); |
| 1702 | fjy1 = _mm_add_ps(fjy1,ty); |
| 1703 | fjz1 = _mm_add_ps(fjz1,tz); |
| 1704 | |
| 1705 | /************************** |
| 1706 | * CALCULATE INTERACTIONS * |
| 1707 | **************************/ |
| 1708 | |
| 1709 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1710 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
| 1711 | |
| 1712 | fscal = felec; |
| 1713 | |
| 1714 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 1715 | |
| 1716 | /* Calculate temporary vectorial force */ |
| 1717 | tx = _mm_mul_ps(fscal,dx12); |
| 1718 | ty = _mm_mul_ps(fscal,dy12); |
| 1719 | tz = _mm_mul_ps(fscal,dz12); |
| 1720 | |
| 1721 | /* Update vectorial force */ |
| 1722 | fix1 = _mm_add_ps(fix1,tx); |
| 1723 | fiy1 = _mm_add_ps(fiy1,ty); |
| 1724 | fiz1 = _mm_add_ps(fiz1,tz); |
| 1725 | |
| 1726 | fjx2 = _mm_add_ps(fjx2,tx); |
| 1727 | fjy2 = _mm_add_ps(fjy2,ty); |
| 1728 | fjz2 = _mm_add_ps(fjz2,tz); |
| 1729 | |
| 1730 | /************************** |
| 1731 | * CALCULATE INTERACTIONS * |
| 1732 | **************************/ |
| 1733 | |
| 1734 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1735 | felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2)); |
| 1736 | |
| 1737 | fscal = felec; |
| 1738 | |
| 1739 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 1740 | |
| 1741 | /* Calculate temporary vectorial force */ |
| 1742 | tx = _mm_mul_ps(fscal,dx13); |
| 1743 | ty = _mm_mul_ps(fscal,dy13); |
| 1744 | tz = _mm_mul_ps(fscal,dz13); |
| 1745 | |
| 1746 | /* Update vectorial force */ |
| 1747 | fix1 = _mm_add_ps(fix1,tx); |
| 1748 | fiy1 = _mm_add_ps(fiy1,ty); |
| 1749 | fiz1 = _mm_add_ps(fiz1,tz); |
| 1750 | |
| 1751 | fjx3 = _mm_add_ps(fjx3,tx); |
| 1752 | fjy3 = _mm_add_ps(fjy3,ty); |
| 1753 | fjz3 = _mm_add_ps(fjz3,tz); |
| 1754 | |
| 1755 | /************************** |
| 1756 | * CALCULATE INTERACTIONS * |
| 1757 | **************************/ |
| 1758 | |
| 1759 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1760 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
| 1761 | |
| 1762 | fscal = felec; |
| 1763 | |
| 1764 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 1765 | |
| 1766 | /* Calculate temporary vectorial force */ |
| 1767 | tx = _mm_mul_ps(fscal,dx21); |
| 1768 | ty = _mm_mul_ps(fscal,dy21); |
| 1769 | tz = _mm_mul_ps(fscal,dz21); |
| 1770 | |
| 1771 | /* Update vectorial force */ |
| 1772 | fix2 = _mm_add_ps(fix2,tx); |
| 1773 | fiy2 = _mm_add_ps(fiy2,ty); |
| 1774 | fiz2 = _mm_add_ps(fiz2,tz); |
| 1775 | |
| 1776 | fjx1 = _mm_add_ps(fjx1,tx); |
| 1777 | fjy1 = _mm_add_ps(fjy1,ty); |
| 1778 | fjz1 = _mm_add_ps(fjz1,tz); |
| 1779 | |
| 1780 | /************************** |
| 1781 | * CALCULATE INTERACTIONS * |
| 1782 | **************************/ |
| 1783 | |
| 1784 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1785 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
| 1786 | |
| 1787 | fscal = felec; |
| 1788 | |
| 1789 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 1790 | |
| 1791 | /* Calculate temporary vectorial force */ |
| 1792 | tx = _mm_mul_ps(fscal,dx22); |
| 1793 | ty = _mm_mul_ps(fscal,dy22); |
| 1794 | tz = _mm_mul_ps(fscal,dz22); |
| 1795 | |
| 1796 | /* Update vectorial force */ |
| 1797 | fix2 = _mm_add_ps(fix2,tx); |
| 1798 | fiy2 = _mm_add_ps(fiy2,ty); |
| 1799 | fiz2 = _mm_add_ps(fiz2,tz); |
| 1800 | |
| 1801 | fjx2 = _mm_add_ps(fjx2,tx); |
| 1802 | fjy2 = _mm_add_ps(fjy2,ty); |
| 1803 | fjz2 = _mm_add_ps(fjz2,tz); |
| 1804 | |
| 1805 | /************************** |
| 1806 | * CALCULATE INTERACTIONS * |
| 1807 | **************************/ |
| 1808 | |
| 1809 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1810 | felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2)); |
| 1811 | |
| 1812 | fscal = felec; |
| 1813 | |
| 1814 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 1815 | |
| 1816 | /* Calculate temporary vectorial force */ |
| 1817 | tx = _mm_mul_ps(fscal,dx23); |
| 1818 | ty = _mm_mul_ps(fscal,dy23); |
| 1819 | tz = _mm_mul_ps(fscal,dz23); |
| 1820 | |
| 1821 | /* Update vectorial force */ |
| 1822 | fix2 = _mm_add_ps(fix2,tx); |
| 1823 | fiy2 = _mm_add_ps(fiy2,ty); |
| 1824 | fiz2 = _mm_add_ps(fiz2,tz); |
| 1825 | |
| 1826 | fjx3 = _mm_add_ps(fjx3,tx); |
| 1827 | fjy3 = _mm_add_ps(fjy3,ty); |
| 1828 | fjz3 = _mm_add_ps(fjz3,tz); |
| 1829 | |
| 1830 | /************************** |
| 1831 | * CALCULATE INTERACTIONS * |
| 1832 | **************************/ |
| 1833 | |
| 1834 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1835 | felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2)); |
| 1836 | |
| 1837 | fscal = felec; |
| 1838 | |
| 1839 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 1840 | |
| 1841 | /* Calculate temporary vectorial force */ |
| 1842 | tx = _mm_mul_ps(fscal,dx31); |
| 1843 | ty = _mm_mul_ps(fscal,dy31); |
| 1844 | tz = _mm_mul_ps(fscal,dz31); |
| 1845 | |
| 1846 | /* Update vectorial force */ |
| 1847 | fix3 = _mm_add_ps(fix3,tx); |
| 1848 | fiy3 = _mm_add_ps(fiy3,ty); |
| 1849 | fiz3 = _mm_add_ps(fiz3,tz); |
| 1850 | |
| 1851 | fjx1 = _mm_add_ps(fjx1,tx); |
| 1852 | fjy1 = _mm_add_ps(fjy1,ty); |
| 1853 | fjz1 = _mm_add_ps(fjz1,tz); |
| 1854 | |
| 1855 | /************************** |
| 1856 | * CALCULATE INTERACTIONS * |
| 1857 | **************************/ |
| 1858 | |
| 1859 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1860 | felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2)); |
| 1861 | |
| 1862 | fscal = felec; |
| 1863 | |
| 1864 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 1865 | |
| 1866 | /* Calculate temporary vectorial force */ |
| 1867 | tx = _mm_mul_ps(fscal,dx32); |
| 1868 | ty = _mm_mul_ps(fscal,dy32); |
| 1869 | tz = _mm_mul_ps(fscal,dz32); |
| 1870 | |
| 1871 | /* Update vectorial force */ |
| 1872 | fix3 = _mm_add_ps(fix3,tx); |
| 1873 | fiy3 = _mm_add_ps(fiy3,ty); |
| 1874 | fiz3 = _mm_add_ps(fiz3,tz); |
| 1875 | |
| 1876 | fjx2 = _mm_add_ps(fjx2,tx); |
| 1877 | fjy2 = _mm_add_ps(fjy2,ty); |
| 1878 | fjz2 = _mm_add_ps(fjz2,tz); |
| 1879 | |
| 1880 | /************************** |
| 1881 | * CALCULATE INTERACTIONS * |
| 1882 | **************************/ |
| 1883 | |
| 1884 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1885 | felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2)); |
| 1886 | |
| 1887 | fscal = felec; |
| 1888 | |
| 1889 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 1890 | |
| 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); |
| 1895 | |
| 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); |
| 1900 | |
| 1901 | fjx3 = _mm_add_ps(fjx3,tx); |
| 1902 | fjy3 = _mm_add_ps(fjy3,ty); |
| 1903 | fjz3 = _mm_add_ps(fjz3,tz); |
| 1904 | |
| 1905 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
| 1906 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
| 1907 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
| 1908 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
| 1909 | |
| 1910 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
| 1911 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
| 1912 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
| 1913 | |
| 1914 | /* Inner loop uses 273 flops */ |
| 1915 | } |
| 1916 | |
| 1917 | /* End of innermost loop */ |
| 1918 | |
| 1919 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
| 1920 | f+i_coord_offset,fshift+i_shift_offset); |
| 1921 | |
| 1922 | /* Increment number of inner iterations */ |
| 1923 | inneriter += j_index_end - j_index_start; |
| 1924 | |
| 1925 | /* Outer loop uses 24 flops */ |
| 1926 | } |
| 1927 | |
| 1928 | /* Increment number of outer iterations */ |
| 1929 | outeriter += nri; |
| 1930 | |
| 1931 | /* Update outer/inner flops */ |
| 1932 | |
| 1933 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*273)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_F] += outeriter*24 + inneriter *273; |
| 1934 | } |