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Corrected refsys.f in src_MD-M
[unres.git]
/
source
/
unres
/
src_MD-M
/
unres.F
diff --git
a/source/unres/src_MD-M/unres.F
b/source/unres/src_MD-M/unres.F
index
127056b
..
537a965
100644
(file)
--- a/
source/unres/src_MD-M/unres.F
+++ b/
source/unres/src_MD-M/unres.F
@@
-56,7
+56,6
@@
c call memmon_print_usage()
if (me.eq.king) call cinfo
C Read force field parameters and job setup data
call readrtns
if (me.eq.king) call cinfo
C Read force field parameters and job setup data
call readrtns
- call flush(iout)
C
if (me.eq.king .or. .not. out1file) then
write (iout,'(2a/)')
C
if (me.eq.king .or. .not. out1file) then
write (iout,'(2a/)')
@@
-132,9
+131,15
@@
c--------------------------------------------------------------------------
include 'COMMON.SETUP'
include 'COMMON.CONTROL'
include 'COMMON.IOUNITS'
include 'COMMON.SETUP'
include 'COMMON.CONTROL'
include 'COMMON.IOUNITS'
- if (me.eq.king .or. .not. out1file)
- & write (iout,*) "Calling chainbuild"
+c if (me.eq.king .or. .not. out1file) then
+c write (iout,*) "Calling chainbuild"
+c call flush(iout)
+c endif
call chainbuild
call chainbuild
+c if (me.eq.king .or. .not. out1file) then
+c write (iout,*) "Calling MD"
+c call flush(iout)
+c endif
call MD
return
end
call MD
return
end
@@
-600,11
+605,11
@@
c Broadcast the order to compute internal coordinates to the slaves.
write (istat,'(a5,20a12)')"# ",
& (wname(print_order(i)),i=1,nprint_ene)
write (istat,'("# ",20(1pe12.4))')
write (istat,'(a5,20a12)')"# ",
& (wname(print_order(i)),i=1,nprint_ene)
write (istat,'("# ",20(1pe12.4))')
- (weights(print_order(i)),i=1,nprint_ene)
+ & (weights(print_order(i)),i=1,nprint_ene)
if (refstr) then
write (istat,'(a5,20a12)')"# ",
& (ename(print_order(i)),i=1,nprint_ene),
if (refstr) then
write (istat,'(a5,20a12)')"# ",
& (ename(print_order(i)),i=1,nprint_ene),
- & ,"ETOT total","RMSD","nat.contact","nnt.contact"
+ & "ETOT total","RMSD","nat.contact","nnt.contact"
else
write (istat,'(a5,14a12)')"# ",
& (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
else
write (istat,'(a5,14a12)')"# ",
& (ename(print_order(i)),i=1,nprint_ene),"ETOT total"