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check for compute at fix_init()

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This commit is contained in:
Tom Swinburne
2020-04-21 15:07:15 +02:00
parent 1670196bc1
commit 1c1ff9623f
1 changed files with 11 additions and 0 deletions
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11
src/USER-MISC/fix_pafi.cpp
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@ -204,6 +204,17 @@ void FixPAFI::init()
error->all(FLERR,"Region ID for fix pafi does not exist");
}
icompute = modify->find_compute(computename);
if (icompute==-1) error->all(FLERR,"Compute for fix pafi does not exist");
PathCompute = modify->compute[icompute];
if (PathCompute->peratom_flag==0)
error->all(FLERR,"Compute for fix pafi does not calculate a local array");
if (PathCompute->size_peratom_cols < domain->dimension*3)
error->all(FLERR,"Compute for fix pafi has < DIM fields per atom");
if (strstr(update->integrate_style,"respa")) {
step_respa = ((Respa *) update->integrate)->step; // nve
nlevels_respa = ((Respa *) update->integrate)->nlevels;