Added checks for TPI + Verlet scheme

[alexxy/gromacs.git] / src / gromacs / mdlib / tpi.c

diff --git a/src/gromacs/mdlib/tpi.c b/src/gromacs/mdlib/tpi.c
index 72a6901f9e221778df7c9781305f0ddf1b7bf3d0..8eaa88b740e1f3fd82bbb54c96ecbd1f41723d8e 100644 (file)
--- a/src/gromacs/mdlib/tpi.c
+++ b/src/gromacs/mdlib/tpi.c
@@ -167,6 +167,11 @@ double do_tpi(FILE *fplog, t_commrec *cr,
     real bU_bin_limit      = 50;
     real bU_logV_bin_limit = bU_bin_limit + 10;
 
+    if (inputrec->cutoff_scheme == ecutsVERLET)
+    {
+        gmx_fatal(FARGS, "TPI does not work (yet) with the Verlet cut-off scheme");
+    }
+
     nnodes = cr->nnodes;
 
     top = gmx_mtop_generate_local_top(top_global, inputrec);