From e64f51efa7130a5e8e2ade165f9a7615e084bba0 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Fri, 7 Apr 2017 16:33:04 +0200 Subject: [PATCH] turn off histent for wham --- source/wham/src-M/wham_calc1.F | 35 ++++++++++++++++++----------------- 1 file changed, 18 insertions(+), 17 deletions(-) diff --git a/source/wham/src-M/wham_calc1.F b/source/wham/src-M/wham_calc1.F index 6372100..6b0903b 100644 --- a/source/wham/src-M/wham_calc1.F +++ b/source/wham/src-M/wham_calc1.F @@ -863,16 +863,17 @@ C if (ientmax.gt.2000) ientmax=2000 do t=1,scount(me1) c ient=-dlog(entfac(t))-entmin ient=entfac(t)-entmin - if (ient.le.2000) histent_p(ient)=histent_p(ient)+1 + write (iout,*) "ient",ient,entfac(t),entmin +C if (ient.le.2000) histent_p(ient)=histent_p(ient)+1 enddo - call MPI_Allreduce(histent_p(0),histent(0),ientmax+1,MPI_INTEGER, - & MPI_SUM,WHAM_COMM,IERROR) - if (me1.eq.Master) then - write (iout,*) "Entropy histogram" - do i=0,ientmax - write(iout,'(f15.4,i10)') entmin+i,histent(i) - enddo - endif +C call MPI_Allreduce(histent_p(0),histent(0),ientmax+1,MPI_INTEGER, +C & MPI_SUM,WHAM_COMM,IERROR) +C if (me1.eq.Master) then +C write (iout,*) "Entropy histogram" +C do i=0,ientmax +C write(iout,'(f15.4,i10)') entmin+i,histent(i) +C enddo +C endif #else entmin=1.0d10 entmax=-1.0d10 @@ -886,14 +887,14 @@ c ient=-dlog(entfac(t))-entmin else ientmax=2000 endif - do t=1,ntot(islice) - ient=entfac(t)-entmin - if (ient.le.2000) histent(ient)=histent(ient)+1 - enddo - write (iout,*) "Entropy histogram" - do i=0,ientmax - write(iout,'(2f15.4)') entmin+i,histent(i) - enddo +C do t=1,ntot(islice) +C ient=entfac(t)-entmin +C if (ient.le.2000) histent(ient)=histent(ient)+1 +C enddo +C write (iout,*) "Entropy histogram" +C do i=0,ientmax +C write(iout,'(2f15.4)') entmin+i,histent(i) +C enddo #endif #ifdef MPI -- 1.7.9.5