small corrections

diff --git a/source/cluster/wham/src-HCD-5D/read_constr_homology.F b/source/cluster/wham/src-HCD-5D/read_constr_homology.F
index 6ae3ef4..0b265fa 100644 (file)
--- a/source/cluster/wham/src-HCD-5D/read_constr_homology.F
+++ b/source/cluster/wham/src-HCD-5D/read_constr_homology.F
@@ -558,6 +558,7 @@ c Read clusters
         read(ientin,*) (inclust(k,i),k=1,ninclust(i))
         read(ientin,*) (iresclust(k,i),k=1,nresclust(i))
       enddo
+      close(ientin)
 c
 c Loop over clusters
 c

diff --git a/source/unres/src-HCD-5D/MREMD.F b/source/unres/src-HCD-5D/MREMD.F
index f22e2f6..e25e2bd 100644 (file)
--- a/source/unres/src-HCD-5D/MREMD.F
+++ b/source/unres/src-HCD-5D/MREMD.F
@@ -412,6 +412,7 @@ c   Entering the MD loop
         call setup_fricmat
       endif
       time00=MPI_WTIME()
+      time01=time00
       if (me.eq.king .or. .not. out1file)
      & write(iout,*) 'Setup time',time00-walltime
       call flush(iout)

diff --git a/source/unres/src-HCD-5D/Makefile b/source/unres/src-HCD-5D/Makefile
index ee054bf..2124a4e 120000 (symlink)
--- a/source/unres/src-HCD-5D/Makefile
+++ b/source/unres/src-HCD-5D/Makefile
@@ -1 +1 @@
-Makefile_MPICH_ifort-okeanos
\ No newline at end of file
+Makefile_MPICH_ifort-tryton
\ No newline at end of file

diff --git a/source/unres/src-HCD-5D/Makefile_MPICH_ifort-tryton b/source/unres/src-HCD-5D/Makefile_MPICH_ifort-tryton
index 11b83dd..c6a571b 100644 (file)
--- a/source/unres/src-HCD-5D/Makefile_MPICH_ifort-tryton
+++ b/source/unres/src-HCD-5D/Makefile_MPICH_ifort-tryton
@@ -10,8 +10,8 @@ FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
 FFLAGS1 = -c  -g -CA -CB -mcmodel=medium -shared-intel
 #FFLAGS1 = ${FFLAGS}
 FFLAGS2 = -c  -g -O0 -mcmodel=medium -shared-intel
-#FFLAGSE = -c  -O3 -ipo -mcmodel=medium -shared-intel
-FFLAGSE = ${FFLAGS}
+FFLAGSE = -c  -O3 -ipo -mcmodel=medium -shared-intel
+#FFLAGSE = ${FFLAGS}
 
 
 #LIBS = -L$(INSTALL_DIR)/lib -lmpi xdrf/libxdrf.a