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ctest ENE changed to minimize unres_pdb structure
[unres.git]
/
source
/
wham
/
src-M
/
enecalc1.F
diff --git
a/source/wham/src-M/enecalc1.F
b/source/wham/src-M/enecalc1.F
index
5ce2fff
..
9d03cee
100644
(file)
--- a/
source/wham/src-M/enecalc1.F
+++ b/
source/wham/src-M/enecalc1.F
@@
-45,6
+45,7
@@
double precision fT(6),quot,quotl,kfacl,kfac /2.4d0/,T0 /3.0d2/
double precision tt
integer snk_p(MaxR,MaxT_h,Max_parm)
double precision fT(6),quot,quotl,kfacl,kfac /2.4d0/,T0 /3.0d2/
double precision tt
integer snk_p(MaxR,MaxT_h,Max_parm)
+ integer scount_(0:MaxProcs)
logical lerr
character*64 bprotfile_temp
call opentmp(islice,ientout,bprotfile_temp)
logical lerr
character*64 bprotfile_temp
call opentmp(islice,ientout,bprotfile_temp)
@@
-201,6
+202,10
@@
c call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
& " the value read in: ",energia(0),eini," point",
& iii+1,indstart(me1)+iii," T",
& 1.0d0/(1.987D-3*beta_h(ib,ipar))
& " the value read in: ",energia(0),eini," point",
& iii+1,indstart(me1)+iii," T",
& 1.0d0/(1.987D-3*beta_h(ib,ipar))
+ call pdbout(indstart(me1)+iii,
+ & 1.0d0/(1.987D-3*beta_h(ib,ipar)),
+ &energia(0),eini,0.0d0,0.0d0)
+ call enerprint(energia(0),fT)
errmsg_count=errmsg_count+1
if (errmsg_count.gt.maxerrmsg_count)
& write (iout,*) "Too many warning messages"
errmsg_count=errmsg_count+1
if (errmsg_count.gt.maxerrmsg_count)
& write (iout,*) "Too many warning messages"
@@
-265,11
+270,11
@@
c & " snk",snk_p(iR,ib,ipar)
121 continue
enddo
#ifdef MPI
121 continue
enddo
#ifdef MPI
- scount(me)=iii
+ scount_(me)=iii
write (iout,*) "Me",me," scount",scount(me)
call flush(iout)
c Master gathers updated numbers of conformations written by all procs.
write (iout,*) "Me",me," scount",scount(me)
call flush(iout)
c Master gathers updated numbers of conformations written by all procs.
- call MPI_AllGather( scount(me), 1, MPI_INTEGER, scount(0), 1,
+ call MPI_AllGather( scount_(me), 1, MPI_INTEGER, scount(0), 1,
& MPI_INTEGER, WHAM_COMM, IERROR)
indstart(0)=1
indend(0)=scount(0)
& MPI_INTEGER, WHAM_COMM, IERROR)
indstart(0)=1
indend(0)=scount(0)