projects
/
unres.git
/ commitdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
| commitdiff |
tree
raw
|
patch
|
inline
| side by side (from parent 1:
57038e4
)
time
author
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Fri, 29 May 2020 21:33:07 +0000
(23:33 +0200)
committer
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Fri, 29 May 2020 21:33:07 +0000
(23:33 +0200)
source/cluster/wham/src-HCD/read_constr_homology.F
patch
|
blob
|
history
source/unres/src-HCD-5D/MREMD.F
patch
|
blob
|
history
source/unres/src-HCD-5D/Makefile
patch
|
blob
|
history
source/unres/src-HCD-5D/Makefile_MPICH_ifort-tryton
patch
|
blob
|
history
diff --git
a/source/cluster/wham/src-HCD/read_constr_homology.F
b/source/cluster/wham/src-HCD/read_constr_homology.F
index
6ae3ef4
..
0b265fa
100644
(file)
--- a/
source/cluster/wham/src-HCD/read_constr_homology.F
+++ b/
source/cluster/wham/src-HCD/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
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
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()
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)
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
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
#LIBS = -L$(INSTALL_DIR)/lib -lmpi xdrf/libxdrf.a