add dimension check

2022-03-28 13:34:36 +08:00
parent cf17fd2306
commit 13228ca29a
1 changed files with 4 additions and 0 deletions
--- a/src/FEP/compute_fep_ta.cpp
+++ b/src/FEP/compute_fep_ta.cpp
@ -123,6 +123,10 @@ void ComputeFEPTA::init()

  // setup and error checks

+  if (domain->dimension == 2) {
+    error->all(FLERR,"Cannot compute fep/ta in 2d simulation");
+  }
+
  if (tailflag) {
    if (force->pair->tail_flag == 0)
      error->all(FLERR,"Compute fep/ta tail when pair style does not "