projects
/
unres.git
/ commitdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
| commitdiff |
tree
raw
|
patch
|
inline
| side by side (parent:
5029bcb
)
Fixed iatsc_s and iatscp_s for 1 residue (was 0 with MPI version)
author
Adam Liwo
<jal47@matrix.chem.cornell.edu>
Wed, 19 Mar 2014 08:06:29 +0000
(
04:06
-0400)
committer
Adam Liwo
<jal47@matrix.chem.cornell.edu>
Wed, 19 Mar 2014 08:06:29 +0000
(
04:06
-0400)
bin/unres/MD/unres_Tc_procor_oldparm_em64-D-symetr.exe
patch
|
blob
|
history
bin/unres/MD/unres_ifort_MPICH_GAB.exe
patch
|
blob
|
history
git-daemon-export-ok
[deleted file]
patch
|
blob
|
history
source/unres/src_MD-M/initialize_p.F
patch
|
blob
|
history
source/unres/src_MD/initialize_p.F
patch
|
blob
|
history
diff --git
a/bin/unres/MD/unres_Tc_procor_oldparm_em64-D-symetr.exe
b/bin/unres/MD/unres_Tc_procor_oldparm_em64-D-symetr.exe
index
932579c
..
dce675c
100755
(executable)
Binary files a/bin/unres/MD/unres_Tc_procor_oldparm_em64-D-symetr.exe and b/bin/unres/MD/unres_Tc_procor_oldparm_em64-D-symetr.exe differ
diff --git
a/bin/unres/MD/unres_ifort_MPICH_GAB.exe
b/bin/unres/MD/unres_ifort_MPICH_GAB.exe
index
8099588
..
c31777f
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/git-daemon-export-ok
b/git-daemon-export-ok
deleted file mode 100644
(file)
index
e69de29
..0000000
diff --git
a/source/unres/src_MD-M/initialize_p.F
b/source/unres/src_MD-M/initialize_p.F
index
784fd35
..
b781a75
100644
(file)
--- a/
source/unres/src_MD-M/initialize_p.F
+++ b/
source/unres/src_MD-M/initialize_p.F
@@
-308,7
+308,7
@@
C... to deal with by current processor.
itask_cont_from(i)=fg_rank
itask_cont_to(i)=fg_rank
enddo
itask_cont_from(i)=fg_rank
itask_cont_to(i)=fg_rank
enddo
- lprint=.false.
+ lprint=energy_dec
if (lprint)
&write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
if (lprint)
&write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
@@
-406,6
+406,7
@@
c write (iout,*) 'jj=nct'
iatsc_s=nnt
iatsc_e=nct-1
#endif
iatsc_s=nnt
iatsc_e=nct-1
#endif
+ if (iatsc_s.eq.0) iatsc_s=1
#ifdef MPI
if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor,
& ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
#ifdef MPI
if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor,
& ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
@@
-538,6
+539,7
@@
cd write (iout,*) 'i.gt.nct-iscp'
endif
enddo ! i
#endif
endif
enddo ! i
#endif
+ if (iatscp_s.eq.0) iatscp_s=1
if (lprint) then
write (iout,'(a)') 'SC-p interaction array:'
do i=iatscp_s,iatscp_e
if (lprint) then
write (iout,'(a)') 'SC-p interaction array:'
do i=iatscp_s,iatscp_e
diff --git
a/source/unres/src_MD/initialize_p.F
b/source/unres/src_MD/initialize_p.F
index
ec978e7
..
3434131
100644
(file)
--- a/
source/unres/src_MD/initialize_p.F
+++ b/
source/unres/src_MD/initialize_p.F
@@
-312,7
+312,7
@@
C... to deal with by current processor.
itask_cont_from(i)=fg_rank
itask_cont_to(i)=fg_rank
enddo
itask_cont_from(i)=fg_rank
itask_cont_to(i)=fg_rank
enddo
- lprint=.false.
+ lprint=energy_dec
if (lprint)
&write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
if (lprint)
&write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
@@
-410,6
+410,7
@@
c write (iout,*) 'jj=nct'
iatsc_s=nnt
iatsc_e=nct-1
#endif
iatsc_s=nnt
iatsc_e=nct-1
#endif
+ if (iatsc_s.eq.0) iatsc_s=1
#ifdef MPI
if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor,
& ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
#ifdef MPI
if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor,
& ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
@@
-542,6
+543,7
@@
cd write (iout,*) 'i.gt.nct-iscp'
endif
enddo ! i
#endif
endif
enddo ! i
#endif
+ if (iatscp_s.eq.0) iatscp_s=1
if (lprint) then
write (iout,'(a)') 'SC-p interaction array:'
do i=iatscp_s,iatscp_e
if (lprint) then
write (iout,'(a)') 'SC-p interaction array:'
do i=iatscp_s,iatscp_e