ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

store 'nchunk for msd' on first pass

Browse Source 
because nchunk can be modified elsewhere
This commit is contained in:
Jacob Gissinger
2024-07-06 15:57:18 -04:00
parent b7942ead3f
commit b1db2ddb3f
2 changed files with 5 additions and 2 deletions
Download Patch File Download Diff File Expand all files Collapse all files

5
src/compute_msd_chunk.cpp
View File

@ -32,6 +32,7 @@ ComputeMSDChunk::ComputeMSDChunk(LAMMPS *lmp, int narg, char **arg) :
{ {
if (narg != 4) error->all(FLERR, "Illegal compute msd/chunk command"); if (narg != 4) error->all(FLERR, "Illegal compute msd/chunk command");
msdnchunk = 0;
array_flag = 1; array_flag = 1;
size_array_cols = 4; size_array_cols = 4;
size_array_rows = 0; size_array_rows = 0;
@ -117,14 +118,14 @@ void ComputeMSDChunk::compute_array()
double massone; double massone;
double unwrap[3]; double unwrap[3];
int oldnchunk = nchunk;
ComputeChunk::compute_array(); ComputeChunk::compute_array();
int *ichunk = cchunk->ichunk; int *ichunk = cchunk->ichunk;
// first time call, allocate per-chunk arrays // first time call, allocate per-chunk arrays
// thereafter, require nchunk remain the same // thereafter, require nchunk remain the same
if (!firstflag && (oldnchunk != nchunk)) if (firstflag) msdnchunk = nchunk;
else if (msdnchunk != nchunk)
error->all(FLERR, "Compute msd/chunk nchunk is not static"); error->all(FLERR, "Compute msd/chunk nchunk is not static");
// zero local per-chunk values // zero local per-chunk values

2
src/compute_msd_chunk.h
View File

@ -35,6 +35,8 @@ class ComputeMSDChunk : public ComputeChunk {
double memory_usage() override; double memory_usage() override;
private: private:
int msdnchunk;
char *id_fix; char *id_fix;
class FixStoreGlobal *fix; class FixStoreGlobal *fix;