enforce that CHARMM dihedral styles are run at the same r-RESPA level as pair

src/MOLECULE/dihedral_charmm.cpp

@@ -18,6 +18,7 @@
 #include <mpi.h>
 #include <math.h>
 #include <stdlib.h>
+#include <string.h>
 #include "dihedral_charmm.h"
 #include "atom.h"
 #include "comm.h"
@@ -26,6 +27,7 @@
 #include "force.h"
 #include "pair.h"
 #include "update.h"
+#include "respa.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
@@ -368,6 +370,16 @@ void DihedralCharmm::coeff(int narg, char **arg)
 
 void DihedralCharmm::init_style()
 {
+  if (strstr(update->integrate_style,"respa")) {
+    Respa *r = (Respa *) update->integrate;
+    if (r->level_pair >= 0 && (r->level_pair != r->level_dihedral))
+      error->all(FLERR,"Dihedral style charmm must be set to same"
+        " r-RESPA level as 'pair'");
+    if (r->level_outer >= 0 && (r->level_outer != r->level_dihedral))
+      error->all(FLERR,"Dihedral style charmm must be set to same"
+        " r-RESPA level as 'outer'");
+  }
+
   // insure use of CHARMM pair_style if any weight factors are non-zero
   // set local ptrs to LJ 14 arrays setup by Pair
 

src/MOLECULE/dihedral_charmmfsw.cpp

@@ -21,6 +21,7 @@
 #include <mpi.h>
 #include <math.h>
 #include <stdlib.h>
+#include <string.h>
 #include "dihedral_charmmfsw.h"
 #include "atom.h"
 #include "comm.h"
@@ -29,6 +30,7 @@
 #include "force.h"
 #include "pair.h"
 #include "update.h"
+#include "respa.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
@@ -386,6 +388,16 @@ void DihedralCharmmfsw::coeff(int narg, char **arg)
 
 void DihedralCharmmfsw::init_style()
 {
+  if (strstr(update->integrate_style,"respa")) {
+    Respa *r = (Respa *) update->integrate;
+    if (r->level_pair >= 0 && (r->level_pair != r->level_dihedral))
+      error->all(FLERR,"Dihedral style charmmfsw must be set to same"
+        " r-RESPA level as 'pair'");
+    if (r->level_outer >= 0 && (r->level_outer != r->level_dihedral))
+      error->all(FLERR,"Dihedral style charmmfsw must be set to same"
+        " r-RESPA level as 'outer'");
+  }
+
   // insure use of CHARMM pair_style if any weight factors are non-zero
   // set local ptrs to LJ 14 arrays setup by Pair