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Fixes to compile WHAM and CLUSTER on AIX (nostromo.icm.edu.pl)
[unres.git]
/
source
/
unres
/
src_MD
/
minimize_p.F
diff --git
a/source/unres/src_MD/minimize_p.F
b/source/unres/src_MD/minimize_p.F
index
14c8bd8
..
dbf9629
100644
(file)
--- a/
source/unres/src_MD/minimize_p.F
+++ b/
source/unres/src_MD/minimize_p.F
@@
-242,6
+242,8
@@
c sum it over FG_COMM
call MPI_Barrier(FG_COMM,IERR)
call MPI_Reduce(e_tmp,ehomology_constr,1,
& MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
call MPI_Barrier(FG_COMM,IERR)
call MPI_Reduce(e_tmp,ehomology_constr,1,
& MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
+ else if (iorder.eq.13) then
+ call chainbuild
endif
enddo
write (*,*) 'Processor',fg_rank,' CG group',kolor,
endif
enddo
write (*,*) 'Processor',fg_rank,' CG group',kolor,
@@
-281,7
+283,7
@@
cd write (iout,*) 'ETOTAL called from FUNC'
f=energia(0)
c if (jjj.gt.0) then
c write (iout,'(10f8.3)') (rad2deg*x(i),i=1,n)
f=energia(0)
c if (jjj.gt.0) then
c write (iout,'(10f8.3)') (rad2deg*x(i),i=1,n)
-c write (iout,*) 'f=',etot
+c write (iout,*) 'f=',f
c jjj=0
c endif
return
c jjj=0
c endif
return