Commit 6e225d90 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

fix some minor bugs write data file writing and remove dead code and silence compiler warnings

parent 1fc3b461

src/USER-COLVARS/group_ndx.cpp

+2 −2
Changes for src/USER-COLVARS/group_ndx.cpp: 2 added lines, 2 removed lines.
Original line number Diff line number Diff line
@@ -50,7 +50,7 @@ static int cmptagint(const void *p1, const void *p2) 
static void write_group(FILE *fp, int gid, Atom *atom, Group *group, int me,

                        int np, MPI_Comm world, FILE *screen, FILE *logfile)

{

  char fmt[8];

  char fmt[16];

  tagint *sendlist, *recvlist;

  bigint num = group->count(gid);

  int lnum, cols;
@@ -73,7 +73,7 @@ static void write_group(FILE *fp, int gid, Atom *atom, Group *group, int me, 
      ++i;

      j /= 10;

    }

    sprintf(fmt,"%%%dd ", i);

    snprintf(fmt,16,"%%%dd ", i);

    cols = 80 / (i+1);

  }

src/USER-DPD/fix_rx.cpp

+4 −2
Changes for src/USER-DPD/fix_rx.cpp: 4 added lines, 2 removed lines.
Original line number Diff line number Diff line
@@ -758,8 +758,10 @@ void FixRX::pre_force(int /*vflag*/) 
    memory->create( diagnosticCounterPerODE[FuncSum], nlocal, "FixRX::diagnosticCounterPerODE");

  }



  //#pragma omp parallel \

  //   reduction(+: nSteps, nIters, nFuncs, nFails )

#if 0

  #pragma omp parallel \

     reduction(+: nSteps, nIters, nFuncs, nFails )

#endif

  {

    double *rwork = new double[8*nspecies];

src/USER-MISC/compute_stress_mop_profile.cpp

+1 −2
Changes for src/USER-MISC/compute_stress_mop_profile.cpp: 1 added line, 2 removed lines.
Original line number Diff line number Diff line
@@ -451,10 +451,9 @@ void ComputeStressMopProfile::setup_bins() 
  int i,n;

  double lo = 0.0, hi = 0.0;



  double *boxlo,*boxhi,*prd;

  double *boxlo,*boxhi;

  boxlo = domain->boxlo;

  boxhi = domain->boxhi;

  prd = domain->prd;



  if (originflag == LOWER) origin = boxlo[dir];

  else if (originflag == UPPER) origin = boxhi[dir];

src/USER-MOFFF/angle_class2_p6.cpp

+1 −1
Changes for src/USER-MOFFF/angle_class2_p6.cpp: 1 added line, 1 removed line.
Original line number Diff line number Diff line
@@ -429,7 +429,7 @@ void AngleClass2P6::read_restart(FILE *fp) 
void AngleClass2P6::write_data(FILE *fp)

{

  for (int i = 1; i <= atom->nangletypes; i++)

    fprintf(fp,"%d %g %g %g %g\n",

    fprintf(fp,"%d %g %g %g %g %g %g\n",

            i,theta0[i]/MY_PI*180.0,k2[i],k3[i],k4[i],k5[i],k6[i]);



  fprintf(fp,"\nBondBond Coeffs\n\n");

src/USER-MOFFF/angle_cosine_buck6d.cpp

+1 −1
Changes for src/USER-MOFFF/angle_cosine_buck6d.cpp: 1 added line, 1 removed line.
Original line number Diff line number Diff line
@@ -353,7 +353,7 @@ void AngleCosineBuck6d::read_restart(FILE *fp) 
void AngleCosineBuck6d::write_data(FILE *fp)

{

  for (int i = 1; i <= atom->nangletypes; i++) {

    fprintf(fp,"%d %g %d %d\n",i,k[i],multiplicity[i],th0[i]);

    fprintf(fp,"%d %g %d %g\n",i,k[i],multiplicity[i],th0[i]);

  }

}

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