added mdrun check for Verlet+perturbed atoms

Currently the Verlet scheme does not support perturbed atoms.
This will be implemented soon.

Change-Id: Id8656aa680b6581882f5371514cdbd85f429c418

diff --git a/src/kernel/runner.c b/src/kernel/runner.c
index 7972cd703e80e2af4974fb890117972de015747e..9c0cae32346428955193f00ea9009067094cf727 100644 (file)
--- a/src/kernel/runner.c
+++ b/src/kernel/runner.c
@@ -1447,6 +1447,11 @@ int mdrunner(gmx_hw_opt_t *hw_opt,
          */
         mdatoms = init_mdatoms(fplog, mtop, inputrec->efep != efepNO);
 
+        if (mdatoms->nPerturbed > 0 && inputrec->cutoff_scheme == ecutsVERLET)
+        {
+            gmx_fatal(FARGS, "The Verlet cut-off scheme does not (yet) support free-energy calculations with perturbed atoms, only perturbed interactions. This will be implemented soon. Use the group scheme for now.");
+        }
+
         /* Initialize the virtual site communication */
         vsite = init_vsite(mtop, cr, FALSE);