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

change error checks for computes that are not current

Browse Source
This commit is contained in:
Steve Plimpton
2023-05-08 08:55:40 -06:00
parent b3130a2878
commit 49ac79fcdd
7 changed files with 83 additions and 134 deletions
Download Patch File Download Diff File Expand all files Collapse all files

20
src/dump_grid.cpp
View File

@ -522,21 +522,15 @@ int DumpGrid::count()
}
// invoke Computes for per-grid quantities
// only if within a run or minimize
// else require that computes are current
// this prevents a compute from being invoked by the WriteDump class
// cannot invoke before first run, otherwise invoke if necessary
if (ncompute) {
if (update->whichflag == 0) {
for (i = 0; i < ncompute; i++)
if (compute[i]->invoked_pergrid != update->ntimestep)
error->all(FLERR,"Compute {} used in dump between runs is not current", compute[i]->id);
} else {
for (i = 0; i < ncompute; i++) {
if (!(compute[i]->invoked_flag & Compute::INVOKED_PERGRID)) {
compute[i]->compute_pergrid();
compute[i]->invoked_flag |= Compute::INVOKED_PERGRID;
}
if (update->first_update == 0)
error->all(FLERR,"Dump compute cannot be invoked before first run");
for (i = 0; i < ncompute; i++) {
if (!(compute[i]->invoked_flag & Compute::INVOKED_PERGRID)) {
compute[i]->compute_pergrid();
compute[i]->invoked_flag |= Compute::INVOKED_PERGRID;
}
}
}