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correct writing of dyn_ss for cx and x
author
Cezary Czaplewski
<cc178@matrix.chem.cornell.edu>
Mon, 8 Apr 2013 13:01:54 +0000
(09:01 -0400)
committer
Cezary Czaplewski
<cc178@matrix.chem.cornell.edu>
Mon, 8 Apr 2013 13:01:54 +0000
(09:01 -0400)
bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
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bin/unres/MD/unres_ifort_MPICH_GAB.exe
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source/unres/src_MD/MREMD.F
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source/unres/src_MD/cinfo.f
patch
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source/unres/src_MD/geomout.F
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diff --git
a/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
b/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
index
709c25e
..
0929cef
100755
(executable)
Binary files a/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe and b/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe differ
diff --git
a/bin/unres/MD/unres_ifort_MPICH_GAB.exe
b/bin/unres/MD/unres_ifort_MPICH_GAB.exe
index
05159f5
..
acadf0e
100755
(executable)
Binary files a/bin/unres/MD/unres_ifort_MPICH_GAB.exe and b/bin/unres/MD/unres_ifort_MPICH_GAB.exe differ
diff --git
a/source/unres/src_MD/MREMD.F
b/source/unres/src_MD/MREMD.F
index
576e43d
..
b4f14d5
100644
(file)
--- a/
source/unres/src_MD/MREMD.F
+++ b/
source/unres/src_MD/MREMD.F
@@
-1704,8
+1704,14
@@
ctime call flush(iout)
call xdrffloat_(ixdrf, real(t_restart1(4,il)), iret)
call xdrfint_(ixdrf, nss, iret)
do j=1,nss
call xdrffloat_(ixdrf, real(t_restart1(4,il)), iret)
call xdrfint_(ixdrf, nss, iret)
do j=1,nss
- call xdrfint_(ixdrf, ihpb(j), iret)
- call xdrfint_(ixdrf, jhpb(j), iret)
+ do j=1,nss
+ if (dyn_ss) then
+ call xdrfint(ixdrf, idssb(j)+nres, iret)
+ call xdrfint(ixdrf, jdssb(j)+nres, iret)
+ else
+ call xdrfint_(ixdrf, ihpb(j), iret)
+ call xdrfint_(ixdrf, jhpb(j), iret)
+ endif
enddo
call xdrfint_(ixdrf, nfrag+npair+3*nfrag_back, iret)
call xdrfint_(ixdrf, iset_restart1(il), iret)
enddo
call xdrfint_(ixdrf, nfrag+npair+3*nfrag_back, iret)
call xdrfint_(ixdrf, iset_restart1(il), iret)
@@
-1742,8
+1748,13
@@
ctime call flush(iout)
call xdrffloat(ixdrf, real(t_restart1(4,il)), iret)
call xdrfint(ixdrf, nss, iret)
do j=1,nss
call xdrffloat(ixdrf, real(t_restart1(4,il)), iret)
call xdrfint(ixdrf, nss, iret)
do j=1,nss
- call xdrfint(ixdrf, ihpb(j), iret)
- call xdrfint(ixdrf, jhpb(j), iret)
+ if (dyn_ss) then
+ call xdrfint(ixdrf, idssb(j)+nres, iret)
+ call xdrfint(ixdrf, jdssb(j)+nres, iret)
+ else
+ call xdrfint(ixdrf, ihpb(j), iret)
+ call xdrfint(ixdrf, jhpb(j), iret)
+ endif
enddo
call xdrfint(ixdrf, nfrag+npair+3*nfrag_back, iret)
call xdrfint(ixdrf, iset_restart1(il), iret)
enddo
call xdrfint(ixdrf, nfrag+npair+3*nfrag_back, iret)
call xdrfint(ixdrf, iset_restart1(il), iret)
diff --git
a/source/unres/src_MD/cinfo.f
b/source/unres/src_MD/cinfo.f
index
2e0a78a
..
c24db4a
100644
(file)
--- a/
source/unres/src_MD/cinfo.f
+++ b/
source/unres/src_MD/cinfo.f
@@
-1,15
+1,15
@@
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 3 2 104
+C 3 2 109
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 3.2 build 104'
- write(iout,*)'compiled Tue Feb 19 01:04:40 2013'
- write(iout,*)'compiled by czarek@piasek3'
+ write(iout,*)'Version 3.2 build 109'
+ write(iout,*)'compiled Mon Apr 8 08:58:39 2013'
+ write(iout,*)'compiled by cc178@matrix.chem.cornell.edu'
write(iout,*)'OS name: Linux '
write(iout,*)'OS name: Linux '
- write(iout,*)'OS release: 2.6.32-42-generic '
+ write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
write(iout,*)'OS version:',
write(iout,*)'OS version:',
- & ' #96-Ubuntu SMP Wed Aug 15 19:37:37 UTC 2012 '
+ & ' #1 SMP Tue May 3 09:23:03 UTC 2011 '
write(iout,*)'flags:'
write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
write(iout,*)'FC= ifort'
write(iout,*)'flags:'
write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
write(iout,*)'FC= ifort'
diff --git
a/source/unres/src_MD/geomout.F
b/source/unres/src_MD/geomout.F
index
0a46b14
..
df698f5
100644
(file)
--- a/
source/unres/src_MD/geomout.F
+++ b/
source/unres/src_MD/geomout.F
@@
-274,8
+274,13
@@
c----------------------------------------------------------------
open(icart,file=cartname,access="append")
#endif
write (icart,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath
open(icart,file=cartname,access="append")
#endif
write (icart,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath
- write (icart,'(i4,$)')
+ if (dyn_ss) then
+ write (icart,'(i4,$)')
+ & nss,(idssb(j)+nres,jdssb(j)+nres,j=1,nss)
+ else
+ write (icart,'(i4,$)')
& nss,(ihpb(j),jhpb(j),j=1,nss)
& nss,(ihpb(j),jhpb(j),j=1,nss)
+ endif
write (icart,'(i4,20f7.4)') nfrag+npair+3*nfrag_back,
& (qfrag(i),i=1,nfrag),(qpair(i),i=1,npair),
& (utheta(i),ugamma(i),uscdiff(i),i=1,nfrag_back)
write (icart,'(i4,20f7.4)') nfrag+npair+3*nfrag_back,
& (qfrag(i),i=1,nfrag),(qpair(i),i=1,npair),
& (utheta(i),ugamma(i),uscdiff(i),i=1,nfrag_back)
@@
-317,8
+322,13
@@
c-----------------------------------------------------------------
call xdrffloat_(ixdrf, real(t_bath), iret)
call xdrfint_(ixdrf, nss, iret)
do j=1,nss
call xdrffloat_(ixdrf, real(t_bath), iret)
call xdrfint_(ixdrf, nss, iret)
do j=1,nss
+ if (dyn_ss) then
+ call xdrfint_(ixdrf, idssb(j)+nres, iret)
+ call xdrfint_(ixdrf, jdssb(j)+nres, iret)
+ else
call xdrfint_(ixdrf, ihpb(j), iret)
call xdrfint_(ixdrf, jhpb(j), iret)
call xdrfint_(ixdrf, ihpb(j), iret)
call xdrfint_(ixdrf, jhpb(j), iret)
+ endif
enddo
call xdrfint_(ixdrf, nfrag+npair+3*nfrag_back, iret)
do i=1,nfrag
enddo
call xdrfint_(ixdrf, nfrag+npair+3*nfrag_back, iret)
do i=1,nfrag
@@
-341,8
+351,13
@@
c-----------------------------------------------------------------
call xdrffloat(ixdrf, real(t_bath), iret)
call xdrfint(ixdrf, nss, iret)
do j=1,nss
call xdrffloat(ixdrf, real(t_bath), iret)
call xdrfint(ixdrf, nss, iret)
do j=1,nss
+ if (dyn_ss) then
+ call xdrfint(ixdrf, idssb(j)+nres, iret)
+ call xdrfint(ixdrf, jdssb(j)+nres, iret)
+ else
call xdrfint(ixdrf, ihpb(j), iret)
call xdrfint(ixdrf, jhpb(j), iret)
call xdrfint(ixdrf, ihpb(j), iret)
call xdrfint(ixdrf, jhpb(j), iret)
+ endif
enddo
call xdrfint(ixdrf, nfrag+npair+3*nfrag_back, iret)
do i=1,nfrag
enddo
call xdrfint(ixdrf, nfrag+npair+3*nfrag_back, iret)
do i=1,nfrag