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Removed unnecessart code from WHAM ssMD
author
Adam Liwo
<adam@piasek4.chem.univ.gda.pl>
Sat, 28 Nov 2015 14:56:58 +0000
(15:56 +0100)
committer
Adam Liwo
<adam@piasek4.chem.univ.gda.pl>
Sat, 28 Nov 2015 14:56:58 +0000
(15:56 +0100)
bin/unres/MD/unres-mult-symetr_ifort_MPICH_GAB.exe
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source/unres/src_MD-M/cinfo.f
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source/unres/src_MD-M/readrtns_CSA.F
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source/wham/src-M/Makefile_MPICH_ifort
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source/wham/src-M/cinfo.f
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source/wham/src-M/read_ref_str.F
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source/wham/src-M/ssMD.F
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diff --git
a/bin/unres/MD/unres-mult-symetr_ifort_MPICH_GAB.exe
b/bin/unres/MD/unres-mult-symetr_ifort_MPICH_GAB.exe
index
9d96d80
..
f36b6c8
100755
(executable)
Binary files a/bin/unres/MD/unres-mult-symetr_ifort_MPICH_GAB.exe and b/bin/unres/MD/unres-mult-symetr_ifort_MPICH_GAB.exe differ
diff --git
a/source/unres/src_MD-M/cinfo.f
b/source/unres/src_MD-M/cinfo.f
index
a933126
..
ca3f544
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 0 40360 16
+C 0 40360 17
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 0.40360 build 16'
- write(iout,*)'compiled Fri Nov 27 21:15:33 2015'
+ write(iout,*)'Version 0.40360 build 17'
+ write(iout,*)'compiled Sat Nov 28 10:48:32 2015'
write(iout,*)'compiled by adam@piasek4'
write(iout,*)'OS name: Linux '
write(iout,*)'OS release: 3.2.0-91-generic '
write(iout,*)'compiled by adam@piasek4'
write(iout,*)'OS name: Linux '
write(iout,*)'OS release: 3.2.0-91-generic '
diff --git
a/source/unres/src_MD-M/readrtns_CSA.F
b/source/unres/src_MD-M/readrtns_CSA.F
index
ebb59da
..
22d7d0f
100644
(file)
--- a/
source/unres/src_MD-M/readrtns_CSA.F
+++ b/
source/unres/src_MD-M/readrtns_CSA.F
@@
-2006,6
+2006,16
@@
C Get parameter filenames and open the parameter files.
open (ielep,file=elename,status='old',readonly,shared)
call getenv_loc('SIDEPAR',sidename)
open (isidep,file=sidename,status='old',readonly,shared)
open (ielep,file=elename,status='old',readonly,shared)
call getenv_loc('SIDEPAR',sidename)
open (isidep,file=sidename,status='old',readonly,shared)
+ call getenv_loc('LIPTRANPAR',liptranname)
+ open (iliptranpar,file=liptranname,status='old',readonly,shared)
+#ifndef CRYST_SC
+ call getenv_loc('ROTPARPDB',rotname_pdb)
+ open (irotam_pdb,file=rotname_pdb,status='old',readonly,shared)
+#endif
+#ifndef CRYST_SC
+ call getenv_loc('ROTPARPDB',rotname_pdb)
+ open (irotam_pdb,file=rotname_pdb,status='old',readonly,shared)
+#endif
#elif (defined CRAY) || (defined AIX)
open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',
& action='read')
#elif (defined CRAY) || (defined AIX)
open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',
& action='read')
@@
-2040,8
+2050,18
@@
c print *,"Processor",myrank," opened file IFOURIER"
c print *,"Processor",myrank," opened file IELEP"
call getenv_loc('SIDEPAR',sidename)
open (isidep,file=sidename,status='old',action='read')
c print *,"Processor",myrank," opened file IELEP"
call getenv_loc('SIDEPAR',sidename)
open (isidep,file=sidename,status='old',action='read')
+ call getenv_loc('LIPTRANPAR',liptranname)
+ open (iliptranpar,file=liptranname,status='old',action='read')
c print *,"Processor",myrank," opened file ISIDEP"
c print *,"Processor",myrank," opened parameter files"
c print *,"Processor",myrank," opened file ISIDEP"
c print *,"Processor",myrank," opened parameter files"
+#ifndef CRYST_SC
+ call getenv_loc('ROTPARPDB',rotname_pdb)
+ open (irotam_pdb,file=rotname_pdb,status='old',action='read')
+#endif
+#ifndef CRYST_SC
+ call getenv_loc('ROTPARPDB',rotname_pdb)
+ open (irotam_pdb,file=rotname_pdb,status='old',action='read')
+#endif
#elif (defined G77)
open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old')
open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
#elif (defined G77)
open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old')
open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
@@
-2065,6
+2085,16
@@
C Get parameter filenames and open the parameter files.
open (ielep,file=elename,status='old')
call getenv_loc('SIDEPAR',sidename)
open (isidep,file=sidename,status='old')
open (ielep,file=elename,status='old')
call getenv_loc('SIDEPAR',sidename)
open (isidep,file=sidename,status='old')
+ call getenv_loc('LIPTRANPAR',liptranname)
+ open (iliptranpar,file=liptranname,status='old')
+#ifndef CRYST_SC
+ call getenv_loc('ROTPARPDB',rotname_pdb)
+ open (irotam_pdb,file=rotname_pdb,status='old')
+#endif
+#ifndef CRYST_SC
+ call getenv_loc('ROTPARPDB',rotname_pdb)
+ open (irotam_pdb,file=rotname_pdb,status='old')
+#endif
#else
open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',
& readonly)
#else
open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',
& readonly)
diff --git
a/source/wham/src-M/Makefile_MPICH_ifort
b/source/wham/src-M/Makefile_MPICH_ifort
index
e24003b
..
0f5bb30
100644
(file)
--- a/
source/wham/src-M/Makefile_MPICH_ifort
+++ b/
source/wham/src-M/Makefile_MPICH_ifort
@@
-47,6
+47,7
@@
objects = \
timing.o \
read_dist_constr.o \
permut.o \
timing.o \
read_dist_constr.o \
permut.o \
+ ssMD.o \
wham_calc1.o
objects_compar = \
wham_calc1.o
objects_compar = \
diff --git
a/source/wham/src-M/cinfo.f
b/source/wham/src-M/cinfo.f
index
cdf079d
..
42b2742
100644
(file)
--- a/
source/wham/src-M/cinfo.f
+++ b/
source/wham/src-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 0 0 704
+C 0 0 707
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 0.0 build 704'
- write(iout,*)'compiled Sat Oct 31 12:18:25 2015'
+ write(iout,*)'Version 0.0 build 707'
+ write(iout,*)'compiled Sat Nov 28 15:56:16 2015'
write(iout,*)'compiled by adam@piasek4'
write(iout,*)'OS name: Linux '
write(iout,*)'OS release: 3.2.0-91-generic '
write(iout,*)'compiled by adam@piasek4'
write(iout,*)'OS name: Linux '
write(iout,*)'OS release: 3.2.0-91-generic '
@@
-52,6
+52,7
@@
C 0 0 704
write(iout,*)' timing.o \\'
write(iout,*)' read_dist_constr.o \\'
write(iout,*)' permut.o \\'
write(iout,*)' timing.o \\'
write(iout,*)' read_dist_constr.o \\'
write(iout,*)' permut.o \\'
+ write(iout,*)' ssMD.o \\'
write(iout,*)' wham_calc1.o'
write(iout,*)'objects_compar = \\'
write(iout,*)' readrtns_compar.o \\'
write(iout,*)' wham_calc1.o'
write(iout,*)'objects_compar = \\'
write(iout,*)' readrtns_compar.o \\'
diff --git
a/source/wham/src-M/read_ref_str.F
b/source/wham/src-M/read_ref_str.F
index
ac1af61
..
346530a
100644
(file)
--- a/
source/wham/src-M/read_ref_str.F
+++ b/
source/wham/src-M/read_ref_str.F
@@
-27,7
+27,7
@@
C
double precision x(maxvar)
integer itype_pdb(maxres)
logical seq_comp
double precision x(maxvar)
integer itype_pdb(maxres)
logical seq_comp
- integer i,j,k,nres_pdb,iaux
+ integer i,j,k,nres_pdb,iaux,nnt_old,nct_old
double precision ddsc,dist
integer ilen,kkk
external ilen
double precision ddsc,dist
integer ilen,kkk
external ilen
diff --git
a/source/wham/src-M/ssMD.F
b/source/wham/src-M/ssMD.F
index
bbf3206
..
303f54b
100644
(file)
--- a/
source/wham/src-M/ssMD.F
+++ b/
source/wham/src-M/ssMD.F
@@
-762,28
+762,30
@@
c & "SSBOND_FORM",totT,t_bath,newihpb(i),newjhpb(i)
c----------------------------------------------------------------------------
c----------------------------------------------------------------------------
-#ifdef WHAM
- subroutine read_ssHist
- implicit none
-
+c AL 11/26/15 Commented out as per info from AS.
+c#ifdef WHAM
+c subroutine read_ssHist
+c implicit none
+c
c Includes
c Includes
- include 'DIMENSIONS'
- include "DIMENSIONS.FREE"
- include 'COMMON.FREE'
-
-c Local variables
- integer i,j
- character*80 controlcard
-
- do i=1,dyn_nssHist
- call card_concat(controlcard,.true.)
- read(controlcard,*)
- & dyn_ssHist(i,0),(dyn_ssHist(i,j),j=1,2*dyn_ssHist(i,0))
- enddo
-
- return
- end
-#endif
+c include 'DIMENSIONS'
+c include "DIMENSIONS.FREE"
+c include 'COMMON.FREE'
+c integer dyn_nsshist,dyn_sshist(10,0:10)
+c
+cc Local variables
+c integer i,j
+c character*80 controlcard
+c
+c do i=1,dyn_nssHist
+c call card_concat(controlcard,.true.)
+c read(controlcard,*)
+c & dyn_ssHist(i,0),(dyn_ssHist(i,j),j=1,2*dyn_ssHist(i,0))
+c enddo
+c
+c return
+c end
+c#endif
c----------------------------------------------------------------------------
c----------------------------------------------------------------------------