Disable cos acceleration for non leap-frog code paths

[alexxy/gromacs.git] / src / gromacs / mdrun / runner.cpp

diff --git a/src/gromacs/mdrun/runner.cpp b/src/gromacs/mdrun/runner.cpp
index 3c9def3eaa786fd032bbfecbde701cb33171121e..c2b3c088d76e3f16b6f33cb678baa84f70e80f38 100644 (file)
--- a/src/gromacs/mdrun/runner.cpp
+++ b/src/gromacs/mdrun/runner.cpp
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2011-2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2011-2019,2020,2021, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -1521,6 +1521,11 @@ int Mdrunner::mdrunner()
         gmx_enerdata_t enerd(mtop.groups.groups[SimulationAtomGroupType::EnergyOutput].size(),
                              inputrec->fepvals->n_lambda);
 
+        // cos acceleration is only supported by md, but older tpr
+        // files might still combine it with other integrators
+        GMX_RELEASE_ASSERT(inputrec->cos_accel == 0.0 || inputrec->eI == eiMD,
+                           "cos_acceleration is only supported by integrator=md");
+
         /* Kinetic energy data */
         gmx_ekindata_t ekind;
         init_ekindata(fplog, &mtop, &(inputrec->opts), &ekind, inputrec->cos_accel);