Backport of md-vv rerun check from c7a82654f2eb8992

Rerun in parallel with md-vv is broken. The check was added
in c7a82654f2eb8992 but also affects 4.5.

Fixes #1003

Change-Id: Ie0e200a8328b2baecd2eba9eea1453c65a668633

diff --git a/src/kernel/runner.c b/src/kernel/runner.c
index b215a8409fb3c32c85d7052fd170266c2c48d7c2..23e3a7620227ac6d3dbc94bcd20706d1e49e072f 100644 (file)
--- a/src/kernel/runner.c
+++ b/src/kernel/runner.c
@@ -427,6 +427,12 @@ int mdrunner(int nthreads_requested, FILE *fplog,t_commrec *cr,int nfile,
     /* now make sure the state is initialized and propagated */
     set_state_entries(state,inputrec,cr->nnodes);
 
+    /* remove when vv and rerun works correctly! */
+    if (PAR(cr) && EI_VV(inputrec->eI) && ((Flags & MD_RERUN) || (Flags & MD_RERUN_VSITE)))
+    {
+        gmx_fatal(FARGS, "Currently can't do velocity verlet with rerun in parallel.");
+    }
+
     /* A parallel command line option consistency check that we can
        only do after any threads have started. */
     if (!PAR(cr) &&