From 323646722ac21fc2b215014807f1cb4abeafa1f6 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Fri, 29 May 2020 23:37:19 +0200 Subject: [PATCH] small corrections --- .../cluster/wham/src-HCD-5D/read_constr_homology.F | 1 + source/unres/src-HCD-5D/MREMD.F | 1 + source/unres/src-HCD-5D/Makefile | 2 +- .../unres/src-HCD-5D/Makefile_MPICH_ifort-tryton | 4 ++-- 4 files changed, 5 insertions(+), 3 deletions(-) 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 --- 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 --- 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 --- 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 --- 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 -- 1.7.9.5