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Poprawiony SCR_MD-M i dzialajacy
author
Adam Kazimierz Sieradzan
<adasko@sun1.chem.univ.gda.pl>
Fri, 5 Oct 2012 11:17:17 +0000
(07:17 -0400)
committer
Adam Kazimierz Sieradzan
<adasko@sun1.chem.univ.gda.pl>
Fri, 5 Oct 2012 11:17:17 +0000
(07:17 -0400)
bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe
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source/unres/src_MD-M/Makefile
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source/unres/src_MD-M/cinfo.f
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source/unres/src_MD-M/energy_p_new_barrier.F
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source/unres/src_MD-M/geomout.F
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source/unres/src_MD-M/initialize_p.F
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source/unres/src_MD-M/parmread.F
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diff --git
a/bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe
b/bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe
index
71157fe
..
8260e99
100755
(executable)
Binary files a/bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe and b/bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe differ
diff --git
a/source/unres/src_MD-M/Makefile
b/source/unres/src_MD-M/Makefile
index
35006b3
..
4960339
100644
(file)
--- a/
source/unres/src_MD-M/Makefile
+++ b/
source/unres/src_MD-M/Makefile
@@
-14,8
+14,8
@@
INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
#FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc
FC= ifort
#FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc
FC= ifort
-#OPT = -O3 -ip -w
-OPT = -g -CB
+OPT = -O3 -ip -w
+#OPT = -g -CB
#OPT = -g
CFLAGS = -DSGI -c
#OPT = -g
CFLAGS = -DSGI -c
diff --git
a/source/unres/src_MD-M/cinfo.f
b/source/unres/src_MD-M/cinfo.f
index
4e7d75d
..
f0d4a57
100644
(file)
--- a/
source/unres/src_MD-M/cinfo.f
+++ b/
source/unres/src_MD-M/cinfo.f
@@
-1,10
+1,10
@@
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 2 3 3438
+C 2 3 3452
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 2.3 build 3438'
- write(iout,*)'compiled Thu Oct 4 09:08:03 2012'
+ write(iout,*)'Version 2.3 build 3452'
+ write(iout,*)'compiled Thu Oct 4 13:46:14 2012'
write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
write(iout,*)'OS name: Linux '
write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
write(iout,*)'OS name: Linux '
write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
@@
-17,7
+17,7
@@
C 2 3 3438
write(iout,*)' -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORP...'
write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
write(iout,*)'FC= ifort'
write(iout,*)' -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORP...'
write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
write(iout,*)'FC= ifort'
- write(iout,*)'OPT = -g -CB'
+ write(iout,*)'OPT = -O3 -ip -w'
write(iout,*)'CFLAGS = -DSGI -c'
write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include'
write(iout,*)'FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...'
write(iout,*)'CFLAGS = -DSGI -c'
write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include'
write(iout,*)'FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...'
diff --git
a/source/unres/src_MD-M/energy_p_new_barrier.F
b/source/unres/src_MD-M/energy_p_new_barrier.F
index
38c5306
..
890fae3
100644
(file)
--- a/
source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/
source/unres/src_MD-M/energy_p_new_barrier.F
@@
-5656,6
+5656,7
@@
C Set lprn=.true. for debugging
lprn=.false.
c lprn=.true.
etors_d=0.0D0
lprn=.false.
c lprn=.true.
etors_d=0.0D0
+c write(iout,*) "a tu??"
do i=iphid_start,iphid_end
if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
& .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
do i=iphid_start,iphid_end
if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
& .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
diff --git
a/source/unres/src_MD-M/geomout.F
b/source/unres/src_MD-M/geomout.F
index
f12d33a
..
c6a3944
100644
(file)
--- a/
source/unres/src_MD-M/geomout.F
+++ b/
source/unres/src_MD-M/geomout.F
@@
-200,6
+200,7
@@
c------------------------------------------------------------------------
include 'COMMON.INTERACT'
include 'COMMON.NAMES'
include 'COMMON.GEO'
include 'COMMON.INTERACT'
include 'COMMON.NAMES'
include 'COMMON.GEO'
+ include 'COMMON.TORSION'
write (iout,'(/a)') 'Geometry of the virtual chain.'
write (iout,'(7a)') ' Res ',' d',' Theta',
& ' Phi',' Dsc',' Alpha',' Omega'
write (iout,'(/a)') 'Geometry of the virtual chain.'
write (iout,'(7a)') ' Res ',' d',' Theta',
& ' Phi',' Dsc',' Alpha',' Omega'
diff --git
a/source/unres/src_MD-M/initialize_p.F
b/source/unres/src_MD-M/initialize_p.F
index
ed4fb21
..
4b2b97b
100644
(file)
--- a/
source/unres/src_MD-M/initialize_p.F
+++ b/
source/unres/src_MD-M/initialize_p.F
@@
-194,6
+194,7
@@
c call memmon_print_usage()
dsc(ntyp1)=0.0D0
do i=-maxtor,maxtor
itortyp(i)=0
dsc(ntyp1)=0.0D0
do i=-maxtor,maxtor
itortyp(i)=0
+cc write (iout,*) "TU DOCHODZE",i,itortyp(i)
do iblock=1,2
do j=-maxtor,maxtor
do k=1,maxterm
do iblock=1,2
do j=-maxtor,maxtor
do k=1,maxterm
diff --git
a/source/unres/src_MD-M/parmread.F
b/source/unres/src_MD-M/parmread.F
index
33f017c
..
e214840
100644
(file)
--- a/
source/unres/src_MD-M/parmread.F
+++ b/
source/unres/src_MD-M/parmread.F
@@
-453,7
+453,7
@@
C
do i=-ntyp,-1
itortyp(i)=-itortyp(-i)
enddo
do i=-ntyp,-1
itortyp(i)=-itortyp(-i)
enddo
-c write (iout,*) 'ntortyp',ntortyp
+ write (iout,*) 'ntortyp',ntortyp
do i=0,ntortyp-1
do j=-ntortyp+1,ntortyp-1
read (itorp,*,end=113,err=113) nterm(i,j,iblock),
do i=0,ntortyp-1
do j=-ntortyp+1,ntortyp-1
read (itorp,*,end=113,err=113) nterm(i,j,iblock),