Unverified Commit bc4a80d9 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
Browse files

Merge pull request #1354 from akohlmey/collected-small-fixes 

Collected small fixes and updates for the next patch release
parents 54868968 5ecbb8bd

src/USER-ADIOS/dump_custom_adios.cpp

+1 −0
Original line number Diff line number Diff line
@@ -154,6 +154,7 @@ DumpCustomADIOS::~DumpCustomADIOS() 
        internal->fh.Close();

    }

    delete internal->ad;

    delete internal;

}



/* ---------------------------------------------------------------------- */

src/USER-PHONON/dynamical_matrix.cpp

+3 −2
Original line number Diff line number Diff line
@@ -316,9 +316,10 @@ void DynamicalMatrix::calculateMatrix() 


void DynamicalMatrix::writeMatrix(double **dynmat)

{

    if (me != 0)

        return;

    if (me != 0 || fp == NULL) return;



    // print file comment lines



    if (!binaryflag && fp) {

        clearerr(fp);

        for (int i = 0; i < 3; i++) {

src/USER-PHONON/dynamical_matrix.h

+3 −3
Original line number Diff line number Diff line
@@ -54,10 +54,10 @@ namespace LAMMPS_NS { 
        double conv_mass;

        double del;

        int igroup,groupbit;

        int gcount;  // number of atoms in group

        bigint gcount;             // number of atoms in group

        bigint dynlen;             // rank of dynamical matrix

        int scaleflag;

        int me;

        bigint dynlen;

        int *groupmap;



        int compressed;            // 1 if dump file is written compressed, 0 no

src/USER-PTM/compute_ptm_atom.h

+1 −1
Original line number Diff line number Diff line
@@ -35,7 +35,7 @@ class ComputePTMAtom : public Compute { 


 private:

  int nmax;

  int32_t input_flags;

  smallint input_flags;

  double rmsd_threshold;

  class NeighList *list;

  double **output;

src/USER-PTM/ptm_neighbour_ordering.h

+1 −0
Original line number Diff line number Diff line
@@ -11,6 +11,7 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI 
#define PTM_NEIGHBOUR_ORDERING_H



#include <cstddef>

#include <stdint.h>



namespace ptm {

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