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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11539 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2014-02-12 01:07:55 +00:00
parent 4cb42cb26b
commit 958a442beb
19 changed files with 45 additions and 29 deletions
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8
src/BODY/body_nparticle.h
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@ -29,11 +29,11 @@ class BodyNparticle : public Body {
public:
BodyNparticle(class LAMMPS *, int, char **);
~BodyNparticle();
int nsub(class AtomVecBody::Bonus *);
double *coords(class AtomVecBody::Bonus *);
int nsub(struct AtomVecBody::Bonus *);
double *coords(struct AtomVecBody::Bonus *);
int pack_border_body(class AtomVecBody::Bonus *, double *);
int unpack_border_body(class AtomVecBody::Bonus *, double *);
int pack_border_body(struct AtomVecBody::Bonus *, double *);
int unpack_border_body(struct AtomVecBody::Bonus *, double *);
void data_body(int, int, int, char **, char **);
int noutrow(int);

2
src/DIPOLE/atom_vec_dipole.h
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@ -63,7 +63,7 @@ class AtomVecDipole : public AtomVec {
int *type,*mask;
imageint *image;
double **x,**v,**f;
double *q,**mu,**omega,**torque;
double *q,**mu;
};
}

10
src/KSPACE/pppm_disp.cpp
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@ -263,7 +263,7 @@ void PPPMDisp::init()
memset(function, 0, EWALD_FUNCS*sizeof(int));
for (int i=0; i<=EWALD_MAXORDER; ++i) // transcribe order
if (ewald_order&(1<<i)) { // from pair_style
int k;
int k=-1;
char str[128];
switch (i) {
case 1:
@ -1293,7 +1293,7 @@ void PPPMDisp::init_coeffs() // local pair coeffs
err = bmax/amax;
if (err > 1.0e-4) {
char str[128];
sprintf(str,"Error in splitting of dispersion coeffs is estimated %g%",err);
sprintf(str,"Error in splitting of dispersion coeffs is estimated %g",err);
error->warning(FLERR, str);
}
// set B
@ -3986,7 +3986,8 @@ void PPPMDisp::compute_sf_coeff()
sf_coeff[2] += sf_precoeff3[n]*greensfn[n];
sf_coeff[3] += sf_precoeff4[n]*greensfn[n];
sf_coeff[4] += sf_precoeff5[n]*greensfn[n];
sf_coeff[5] += sf_precoeff6[n]*greensfn[n++];
sf_coeff[5] += sf_precoeff6[n]*greensfn[n];
++n;
}
}
}
@ -4042,7 +4043,8 @@ void PPPMDisp::compute_sf_coeff_6()
sf_coeff_6[2] += sf_precoeff3_6[n]*greensfn_6[n];
sf_coeff_6[3] += sf_precoeff4_6[n]*greensfn_6[n];
sf_coeff_6[4] += sf_precoeff5_6[n]*greensfn_6[n];
sf_coeff_6[5] += sf_precoeff6_6[n]*greensfn_6[n++];
sf_coeff_6[5] += sf_precoeff6_6[n]*greensfn_6[n];
++n;
}
}
}

1
src/MISC/fix_efield.h
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@ -47,7 +47,6 @@ class FixEfield : public Fix {
int xvar,yvar,zvar,evar,xstyle,ystyle,zstyle,estyle;
int nlevels_respa;
double qe2f;
double fdotx;
int qflag,muflag;
int maxatom;

2
src/MISC/fix_orient_fcc.cpp
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@ -495,7 +495,7 @@ int FixOrientFCC::pack_comm(int n, int *list, double *buf,
buf[m++] = nbr[k].duxi;
for (j = 0; j < num; j++) {
if (use_xismooth) buf[m++] = nbr[m].xismooth[j];
if (use_xismooth) buf[m++] = nbr[k].xismooth[j];
buf[m++] = nbr[k].dxi[j][0];
buf[m++] = nbr[k].dxi[j][1];
buf[m++] = nbr[k].dxi[j][2];

2
src/PERI/atom_vec_peri.h
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@ -63,7 +63,7 @@ class AtomVecPeri : public AtomVec {
int *type,*mask;
imageint *image;
double **x,**v,**f;
double *vfrac,*density,*rmass,*s0,**x0;
double *vfrac,*rmass,*s0,**x0;
};
}

2
src/USER-LB/fix_lb_fluid.cpp
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@ -1290,7 +1290,7 @@ void FixLbFluid::write_restartfile(void)
char *hfile;
hfile = new char[32];
sprintf(hfile,"FluidRestart_%d.dat",update->ntimestep);
sprintf(hfile,"FluidRestart_" BIGINT_FORMAT ".dat",update->ntimestep);
MPI_File_open(world,hfile,MPI_MODE_WRONLY | MPI_MODE_CREATE, MPI_INFO_NULL,&fh);

4
src/USER-OMP/dihedral_class2_omp.cpp
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@ -184,7 +184,9 @@ void DihedralClass2OMP::eval(int nfrom, int nto, ThrData * const thr)
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " %d %d %d %d",
sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,thr->get_tid(),update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str,0);

4
src/USER-OMP/dihedral_fourier_omp.cpp
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@ -156,7 +156,9 @@ void DihedralFourierOMP::eval(int nfrom, int nto, ThrData * const thr)
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " %d %d %d %d",
sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,thr->get_tid(),update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str,0);

4
src/USER-OMP/dihedral_helix_omp.cpp
View File

@ -190,7 +190,9 @@ void DihedralHelixOMP::eval(int nfrom, int nto, ThrData * const thr)
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " %d %d %d %d",
sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,thr->get_tid(),update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str,0);

4
src/USER-OMP/dihedral_nharmonic_omp.cpp
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@ -180,7 +180,9 @@ void DihedralNHarmonicOMP::eval(int nfrom, int nto, ThrData * const thr)
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " %d %d %d %d",
sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,thr->get_tid(),update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str,0);

4
src/USER-OMP/dihedral_quadratic_omp.cpp
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@ -187,7 +187,9 @@ void DihedralQuadraticOMP::eval(int nfrom, int nto, ThrData * const thr)
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " %d %d %d %d",
sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,thr->get_tid(),update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str,0);

5
src/USER-OMP/improper_class2_omp.cpp
View File

@ -168,8 +168,9 @@ void ImproperClass2OMP::eval(int nfrom, int nto, ThrData * const thr)
int me = comm->me;
if (screen) {
char str[128];
sprintf(str,
"Improper problem: %d/%d " BIGINT_FORMAT " %d %d %d %d",
sprintf(str,"Improper problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me, thr->get_tid(),update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str,0);

5
src/USER-OMP/improper_cvff_omp.cpp
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@ -177,9 +177,12 @@ void ImproperCvffOMP::eval(int nfrom, int nto, ThrData * const thr)
if (screen) {
char str[128];
sprintf(str,"Improper problem: %d/%d " BIGINT_FORMAT " %d %d %d %d",
sprintf(str,"Improper problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,thr->get_tid(),update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str,0);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1].x,x[i1].y,x[i1].z);

4
src/USER-OMP/improper_harmonic_omp.cpp
View File

@ -150,7 +150,9 @@ void ImproperHarmonicOMP::eval(int nfrom, int nto, ThrData * const thr)
if (screen) {
char str[128];
sprintf(str,"Improper problem: %d/%d " BIGINT_FORMAT " %d %d %d %d",
sprintf(str,"Improper problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,thr->get_tid(),update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str,0);

2
src/USER-REAXC/fix_reaxc_bonds.cpp
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@ -294,7 +294,7 @@ void FixReaxCBonds::RecvBuffer(double *buf, int nbuf, int nbuf_local,
for (k = 5; k < 5+numbonds; k++) {
jtag = static_cast<tagint> (buf[j+k]);
fprintf(fp," %d",jtag);
fprintf(fp," " TAGINT_FORMAT,jtag);
}
j += (5+numbonds);

1
src/USER-REAXC/fix_reaxc_species.h
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@ -48,7 +48,6 @@ class FixReaxCSpecies : public Fix {
private:
int me, nprocs, nmax, nlocal, ntypes, ntotal;
bigint natoms;
int nrepeat, nfreq, posfreq;
int Nmoltype, vector_nmole, vector_nspec;
int *Name, *MolName, *NMol, *nd, *MolType, *molmap;

2
src/fix_nve_limit.h
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@ -39,7 +39,7 @@ class FixNVELimit : public Fix {
private:
double dtv,dtf;
double *step_respa;
int mass_require,ncount;
int ncount;
double xlimit,vlimitsq;
};

8
src/fix_property_atom.cpp
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@ -525,8 +525,8 @@ int FixPropertyAtom::pack_restart(int i, double *buf)
for (int j = 0; j < nvalue; j++) {
if (style[j] == MOLECULE) buf[m++] = ubuf(atom->molecule[i]).d;
else if (style[j] == CHARGE) buf[m++] = atom->q[i];
else if (style[j] == INTEGER) buf[m++] = ubuf(atom->ivector[index[m]][i]).d;
else if (style[j] == DOUBLE) buf[m++] = atom->dvector[index[m]][i];
else if (style[j] == INTEGER) buf[m++] = ubuf(atom->ivector[index[j]][i]).d;
else if (style[j] == DOUBLE) buf[m++] = atom->dvector[index[j]][i];
}
return nvalue+1;
@ -552,9 +552,9 @@ void FixPropertyAtom::unpack_restart(int nlocal, int nth)
else if (style[i] == CHARGE)
atom->q[nlocal] = extra[nlocal][m++];
else if (style[i] == INTEGER)
atom->ivector[index[m]][nlocal] = (int) ubuf(extra[nlocal][m++]).i;
atom->ivector[index[i]][nlocal] = (int) ubuf(extra[nlocal][m++]).i;
else if (style[i] == DOUBLE)
atom->dvector[index[m]][nlocal] = extra[nlocal][m++];
atom->dvector[index[i]][nlocal] = extra[nlocal][m++];
}
}