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small corrections in the DIFFRACTION package, mostly cosmetic

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This commit is contained in:
Axel Kohlmeyer
2024-09-02 06:26:27 -04:00
parent 1b5413189d
commit 7c80b00f23
3 changed files with 15 additions and 14 deletions
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12
src/DIFFRACTION/compute_saed.cpp
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@ -401,7 +401,7 @@ void ComputeSAED::compute_vector()
// Setting up OMP // Setting up OMP
#if defined(_OPENMP) #if defined(_OPENMP)
if (me == 0 && echo) utils::logmesg(lmp," using {}OMP threads\n",comm->nthreads); if (me == 0 && echo) utils::logmesg(lmp," using {} OMP thread(s)\n",comm->nthreads);
#endif #endif
if (me == 0 && echo) utils::logmesg(lmp,"\n"); if (me == 0 && echo) utils::logmesg(lmp,"\n");
@ -478,7 +478,7 @@ void ComputeSAED::compute_vector()
} }
} }
} // End of pragma omp for region } // End of pragma omp for region
delete [] f; delete[] f;
} }
auto scratch = new double[2*nRows]; auto scratch = new double[2*nRows];
@ -499,10 +499,10 @@ void ComputeSAED::compute_vector()
utils::logmesg(lmp," 100% \nTime elapsed during compute_saed = {:.2f} sec " utils::logmesg(lmp," 100% \nTime elapsed during compute_saed = {:.2f} sec "
"using {:.2f} Mbytes/processor\n-----\n", t2-t0, bytes/1024.0/1024.0); "using {:.2f} Mbytes/processor\n-----\n", t2-t0, bytes/1024.0/1024.0);
delete [] xlocal; delete[] xlocal;
delete [] typelocal; delete[] typelocal;
delete [] scratch; delete[] scratch;
delete [] Fvec; delete[] Fvec;
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------

12
src/DIFFRACTION/compute_xrd.cpp
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@ -332,7 +332,7 @@ void ComputeXRD::compute_array()
// Setting up OMP // Setting up OMP
#if defined(_OPENMP) #if defined(_OPENMP)
if ((me == 0) && echo) utils::logmesg(lmp," using {} OMP threads\n",comm->nthreads); if ((me == 0) && echo) utils::logmesg(lmp," using {} OMP thread(s)\n",comm->nthreads);
#endif #endif
if ((me == 0) && echo) { if ((me == 0) && echo) {
@ -482,7 +482,7 @@ void ComputeXRD::compute_array()
} }
} // End of pragma omp for region } // End of pragma omp for region
} // End of if LP=1 check } // End of if LP=1 check
delete [] f; delete[] f;
} // End of pragma omp parallel region } // End of pragma omp parallel region
auto scratch = new double[2*size_array_rows]; auto scratch = new double[2*size_array_rows];
@ -503,10 +503,10 @@ void ComputeXRD::compute_array()
utils::logmesg(lmp," 100% \nTime elapsed during compute_xrd = {:.2f} sec " utils::logmesg(lmp," 100% \nTime elapsed during compute_xrd = {:.2f} sec "
"using {:.2f} Mbytes/processor\n-----\n", t2-t0, bytes/1024.0/1024.0); "using {:.2f} Mbytes/processor\n-----\n", t2-t0, bytes/1024.0/1024.0);
delete [] scratch; delete[] scratch;
delete [] Fvec; delete[] Fvec;
delete [] xlocal; delete[] xlocal;
delete [] typelocal; delete[] typelocal;
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------

5
src/DIFFRACTION/fix_saed_vtk.cpp
View File

@ -114,6 +114,7 @@ FixSAEDVTK::FixSAEDVTK(LAMMPS *lmp, int narg, char **arg) :
memory->create(vector_total,nrows,"saed/vtk:vector_total"); memory->create(vector_total,nrows,"saed/vtk:vector_total");
vector_flag = 1; vector_flag = 1;
extvector = 0;
size_vector = nrows; size_vector = nrows;
if (nOutput == 0) { if (nOutput == 0) {
@ -248,8 +249,8 @@ FixSAEDVTK::FixSAEDVTK(LAMMPS *lmp, int narg, char **arg) :
FixSAEDVTK::~FixSAEDVTK() FixSAEDVTK::~FixSAEDVTK()
{ {
delete [] filename; delete[] filename;
delete [] ids; delete[] ids;
memory->destroy(vector); memory->destroy(vector);
memory->destroy(vector_total); memory->destroy(vector_total);
if (fp && comm->me == 0) fclose(fp); if (fp && comm->me == 0) fclose(fp);