From 1c1ff9623f06a67ed48083f9cd8ef7e3018a2215 Mon Sep 17 00:00:00 2001 From: Tom Swinburne Date: Tue, 21 Apr 2020 15:07:15 +0200 Subject: [PATCH] check for compute at fix_init() --- src/USER-MISC/fix_pafi.cpp | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/src/USER-MISC/fix_pafi.cpp b/src/USER-MISC/fix_pafi.cpp index acecc0d54c..ffec2c557c 100644 --- a/src/USER-MISC/fix_pafi.cpp +++ b/src/USER-MISC/fix_pafi.cpp @@ -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;