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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13017 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2015-02-02 16:41:58 +00:00
committed by Pierre de Buyl
parent 19d99231e6
commit a3ebaaaadd
3 changed files with 25 additions and 34 deletions
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21
src/USER-OMP/fix_rigid_nh_omp.cpp
View File

@ -262,7 +262,6 @@ void FixRigidNHOMP::final_integrate()
double * const * _noalias const x = atom->x;
const dbl3_t * _noalias const f = (dbl3_t *) atom->f[0];
const double * const * const torque_one = atom->torque;
const imageint * _noalias const image = atom->image;
const int nlocal = atom->nlocal;
// sum over atoms to get force and torque on rigid body
@ -281,7 +280,7 @@ void FixRigidNHOMP::final_integrate()
if (ibody < 0) continue;
double unwrap[3];
domain->unmap(x[i],image[i],unwrap);
domain->unmap(x[i],xcmimage[i],unwrap);
const double dx = unwrap[0] - xcm[0][0];
const double dy = unwrap[1] - xcm[0][1];
const double dz = unwrap[2] - xcm[0][2];
@ -324,7 +323,7 @@ void FixRigidNHOMP::final_integrate()
s2 += f[i].z;
double unwrap[3];
domain->unmap(x[i],image[i],unwrap);
domain->unmap(x[i],xcmimage[i],unwrap);
const double dx = unwrap[0] - xcm[ibody][0];
const double dy = unwrap[1] - xcm[ibody][1];
const double dz = unwrap[2] - xcm[ibody][2];
@ -368,7 +367,7 @@ void FixRigidNHOMP::final_integrate()
if ((ibody < 0) || (ibody % nthreads != tid)) continue;
double unwrap[3];
domain->unmap(x[i],image[i],unwrap);
domain->unmap(x[i],xcmimage[i],unwrap);
const double dx = unwrap[0] - xcm[ibody][0];
const double dy = unwrap[1] - xcm[ibody][1];
const double dz = unwrap[2] - xcm[ibody][2];
@ -595,7 +594,6 @@ void FixRigidNHOMP::set_xv_thr()
const double * _noalias const rmass = atom->rmass;
const double * _noalias const mass = atom->mass;
const int * _noalias const type = atom->type;
const imageint * _noalias const image = atom->image;
double v0=0.0,v1=0.0,v2=0.0,v3=0.0,v4=0.0,v5=0.0;
@ -622,9 +620,9 @@ void FixRigidNHOMP::set_xv_thr()
const dbl3_t &vcmi = * ((dbl3_t *) vcm[ibody]);
const dbl3_t &omegai = * ((dbl3_t *) omega[ibody]);
const int xbox = (image[i] & IMGMASK) - IMGMAX;
const int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
const int zbox = (image[i] >> IMG2BITS) - IMGMAX;
const int xbox = (xcmimage[i] & IMGMASK) - IMGMAX;
const int ybox = (xcmimage[i] >> IMGBITS & IMGMASK) - IMGMAX;
const int zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX;
const double deltax = xbox*xprd + (TRICLINIC ? ybox*xy + zbox*xz : 0.0);
const double deltay = ybox*yprd + (TRICLINIC ? zbox*yz : 0.0);
const double deltaz = zbox*zprd;
@ -797,7 +795,6 @@ void FixRigidNHOMP::set_v_thr()
const double * _noalias const rmass = atom->rmass;
const double * _noalias const mass = atom->mass;
const int * _noalias const type = atom->type;
const imageint * _noalias const image = atom->image;
const double xprd = domain->xprd;
const double yprd = domain->yprd;
@ -850,9 +847,9 @@ void FixRigidNHOMP::set_v_thr()
if (rmass) massone = rmass[i];
else massone = mass[type[i]];
const int xbox = (image[i] & IMGMASK) - IMGMAX;
const int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
const int zbox = (image[i] >> IMG2BITS) - IMGMAX;
const int xbox = (xcmimage[i] & IMGMASK) - IMGMAX;
const int ybox = (xcmimage[i] >> IMGBITS & IMGMASK) - IMGMAX;
const int zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX;
const double deltax = xbox*xprd + (TRICLINIC ? ybox*xy + zbox*xz : 0.0);
const double deltay = ybox*yprd + (TRICLINIC ? zbox*yz : 0.0);
const double deltaz = zbox*zprd;

21
src/USER-OMP/fix_rigid_omp.cpp
View File

@ -113,7 +113,6 @@ void FixRigidOMP::final_integrate()
double * const * _noalias const x = atom->x;
const dbl3_t * _noalias const f = (dbl3_t *) atom->f[0];
const double * const * const torque_one = atom->torque;
const imageint * _noalias const image = atom->image;
const int nlocal = atom->nlocal;
// sum over atoms to get force and torque on rigid body
@ -132,7 +131,7 @@ void FixRigidOMP::final_integrate()
if (ibody < 0) continue;
double unwrap[3];
domain->unmap(x[i],image[i],unwrap);
domain->unmap(x[i],xcmimage[i],unwrap);
const double dx = unwrap[0] - xcm[0][0];
const double dy = unwrap[1] - xcm[0][1];
const double dz = unwrap[2] - xcm[0][2];
@ -175,7 +174,7 @@ void FixRigidOMP::final_integrate()
s2 += f[i].z;
double unwrap[3];
domain->unmap(x[i],image[i],unwrap);
domain->unmap(x[i],xcmimage[i],unwrap);
const double dx = unwrap[0] - xcm[ibody][0];
const double dy = unwrap[1] - xcm[ibody][1];
const double dz = unwrap[2] - xcm[ibody][2];
@ -219,7 +218,7 @@ void FixRigidOMP::final_integrate()
if ((ibody < 0) || (ibody % nthreads != tid)) continue;
double unwrap[3];
domain->unmap(x[i],image[i],unwrap);
domain->unmap(x[i],xcmimage[i],unwrap);
const double dx = unwrap[0] - xcm[ibody][0];
const double dy = unwrap[1] - xcm[ibody][1];
const double dz = unwrap[2] - xcm[ibody][2];
@ -310,7 +309,6 @@ void FixRigidOMP::set_xv_thr()
const double * _noalias const rmass = atom->rmass;
const double * _noalias const mass = atom->mass;
const int * _noalias const type = atom->type;
const imageint * _noalias const image = atom->image;
double v0=0.0,v1=0.0,v2=0.0,v3=0.0,v4=0.0,v5=0.0;
@ -337,9 +335,9 @@ void FixRigidOMP::set_xv_thr()
const dbl3_t &vcmi = * ((dbl3_t *) vcm[ibody]);
const dbl3_t &omegai = * ((dbl3_t *) omega[ibody]);
const int xbox = (image[i] & IMGMASK) - IMGMAX;
const int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
const int zbox = (image[i] >> IMG2BITS) - IMGMAX;
const int xbox = (xcmimage[i] & IMGMASK) - IMGMAX;
const int ybox = (xcmimage[i] >> IMGBITS & IMGMASK) - IMGMAX;
const int zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX;
const double deltax = xbox*xprd + (TRICLINIC ? ybox*xy + zbox*xz : 0.0);
const double deltay = ybox*yprd + (TRICLINIC ? zbox*yz : 0.0);
const double deltaz = zbox*zprd;
@ -512,7 +510,6 @@ void FixRigidOMP::set_v_thr()
const double * _noalias const rmass = atom->rmass;
const double * _noalias const mass = atom->mass;
const int * _noalias const type = atom->type;
const imageint * _noalias const image = atom->image;
const double xprd = domain->xprd;
const double yprd = domain->yprd;
@ -565,9 +562,9 @@ void FixRigidOMP::set_v_thr()
if (rmass) massone = rmass[i];
else massone = mass[type[i]];
const int xbox = (image[i] & IMGMASK) - IMGMAX;
const int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
const int zbox = (image[i] >> IMG2BITS) - IMGMAX;
const int xbox = (xcmimage[i] & IMGMASK) - IMGMAX;
const int ybox = (xcmimage[i] >> IMGBITS & IMGMASK) - IMGMAX;
const int zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX;
const double deltax = xbox*xprd + (TRICLINIC ? ybox*xy + zbox*xz : 0.0);
const double deltay = ybox*yprd + (TRICLINIC ? zbox*yz : 0.0);
const double deltaz = zbox*zprd;

17
src/USER-OMP/fix_rigid_small_omp.cpp
View File

@ -117,7 +117,6 @@ void FixRigidSmallOMP::final_integrate()
double * const * _noalias const x = atom->x;
const dbl3_t * _noalias const f = (dbl3_t *) atom->f[0];
const double * const * const torque_one = atom->torque;
const imageint * _noalias const image = atom->image;
const int nlocal = atom->nlocal;
const int nthreads=comm->nthreads;
int i, ibody;
@ -154,7 +153,7 @@ void FixRigidSmallOMP::final_integrate()
Body &b = body[ibody];
double unwrap[3];
domain->unmap(x[i],image[i],unwrap);
domain->unmap(x[i],xcmimage[i],unwrap);
double * _noalias const fcm = b.fcm;
double * _noalias const xcm = b.xcm;
@ -263,7 +262,6 @@ void FixRigidSmallOMP::set_xv_thr()
const double * _noalias const rmass = atom->rmass;
const double * _noalias const mass = atom->mass;
const int * _noalias const type = atom->type;
const imageint * _noalias const image = atom->image;
double v0=0.0,v1=0.0,v2=0.0,v3=0.0,v4=0.0,v5=0.0;
@ -288,9 +286,9 @@ void FixRigidSmallOMP::set_xv_thr()
Body &b = body[ibody];
const int xbox = (image[i] & IMGMASK) - IMGMAX;
const int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
const int zbox = (image[i] >> IMG2BITS) - IMGMAX;
const int xbox = (xcmimage[i] & IMGMASK) - IMGMAX;
const int ybox = (xcmimage[i] >> IMGBITS & IMGMASK) - IMGMAX;
const int zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX;
const double deltax = xbox*xprd + (TRICLINIC ? ybox*xy + zbox*xz : 0.0);
const double deltay = ybox*yprd + (TRICLINIC ? zbox*yz : 0.0);
const double deltaz = zbox*zprd;
@ -460,7 +458,6 @@ void FixRigidSmallOMP::set_v_thr()
const double * _noalias const rmass = atom->rmass;
const double * _noalias const mass = atom->mass;
const int * _noalias const type = atom->type;
const imageint * _noalias const image = atom->image;
const double xprd = domain->xprd;
const double yprd = domain->yprd;
@ -511,9 +508,9 @@ void FixRigidSmallOMP::set_v_thr()
if (rmass) massone = rmass[i];
else massone = mass[type[i]];
const int xbox = (image[i] & IMGMASK) - IMGMAX;
const int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
const int zbox = (image[i] >> IMG2BITS) - IMGMAX;
const int xbox = (xcmimage[i] & IMGMASK) - IMGMAX;
const int ybox = (xcmimage[i] >> IMGBITS & IMGMASK) - IMGMAX;
const int zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX;
const double deltax = xbox*xprd + (TRICLINIC ? ybox*xy + zbox*xz : 0.0);
const double deltay = ybox*yprd + (TRICLINIC ? zbox*yz : 0.0);
const double deltaz = zbox*zprd;