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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13722 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2015-07-24 23:15:45 +00:00
parent bc62538473
commit bbef0a814a
2 changed files with 8 additions and 8 deletions
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12
src/USER-MISC/fix_pimd.cpp
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@ -270,7 +270,7 @@ void FixPIMD::nhc_init()
nhc_eta_dot[i][ichain] = 0.0;
nhc_eta_dotdot[i][ichain] = 0.0;
nhc_eta_mass[i][ichain] = mass0;
nhc_eta_mass[i][ichain] *= fmass;
if((method==CMD || method==NMPIMD) && universe->iworld==0) ; else nhc_eta_mass[i][ichain] *= fmass;
}
nhc_eta_dot[i][nhc_nchain] = 0.0;
@ -656,8 +656,8 @@ void FixPIMD::comm_exec(double **ptr)
{
char error_line[256];
sprintf(error_line, "Atom %d is missing at world [%d] rank [%d] required by rank [%d].\n",
tag_send[i], universe->iworld, comm->me, plan_recv[iplan]);
sprintf(error_line, "Atom %d is missing at world [%d] rank [%d] required by rank [%d] (%d, %d, %d).\n",
tag_send[i], universe->iworld, comm->me, plan_recv[iplan], atom->tag[0], atom->tag[1], atom->tag[2]);
error->universe_one(FLERR,error_line);
}
@ -679,7 +679,7 @@ void FixPIMD::comm_exec(double **ptr)
/* ---------------------------------------------------------------------- */
int FixPIMD::pack_comm(int n, int *list, double *buf,
int FixPIMD::pack_forward_comm(int n, int *list, double *buf,
int pbc_flag, int *pbc)
{
int i,j,m;
@ -693,12 +693,12 @@ int FixPIMD::pack_comm(int n, int *list, double *buf,
buf[m++] = comm_ptr[j][2];
}
return 3;
return m;
}
/* ---------------------------------------------------------------------- */
void FixPIMD::unpack_comm(int n, int first, double *buf)
void FixPIMD::unpack_forward_comm(int n, int first, double *buf)
{
int i,m,last;

4
src/USER-MISC/fix_pimd.h
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@ -47,8 +47,8 @@ class FixPIMD : public Fix {
int size_restart(int);
double compute_vector(int);
int pack_comm(int, int*, double *, int, int*);
void unpack_comm(int, int, double *);
int pack_forward_comm(int, int*, double *, int, int*);
void unpack_forward_comm(int, int, double *);
int method;
int np;