dissulfides energy and gfortran ctests

[unres.git] / source / unres / src_MD / unres.F

diff --git a/source/unres/src_MD/unres.F b/source/unres/src_MD/unres.F
index 6d9de55..c0e49ce 100644 (file)
--- a/source/unres/src_MD/unres.F
+++ b/source/unres/src_MD/unres.F
@@ -189,6 +189,7 @@ c---------------------------------------------------------------------------
       double precision energy(0:n_ene)
       double precision energy_long(0:n_ene),energy_short(0:n_ene)
       double precision varia(maxvar)
+      integer nharp,iharp(4,maxres/3)
       if (indpdb.eq.0) call chainbuild
 #ifdef MPI
       time00=MPI_Wtime()
@@ -287,6 +288,7 @@ crc overlap test
 #endif
       if (outpdb) call pdbout(etot,titel(:32),ipdb)
       if (outmol2) call mol2out(etot,titel(:32))
+      if (minim .and. iretcode.ne.4) call check_ecartint
       return
       end
 c---------------------------------------------------------------------------