bug fix for ensamble

diff --git a/source/wham/enecalc.F90 b/source/wham/enecalc.F90
index 9adc19a..c698883 100644 (file)
--- a/source/wham/enecalc.F90
+++ b/source/wham/enecalc.F90
@@ -1478,13 +1478,17 @@ write(iout,*)"end of store_parm"
 #endif
           enddo   ! i
 #ifdef MPI
+          scount_(:)=0
           do i=1,scount(me1)
             Fdimless_(i)=Fdimless(i)
           enddo
+          write(iout,*) "before gather Fdimless"
+          write(iout,*) scount(me),scount_(0),idispl(0)
           call MPI_Gatherv(Fdimless_(1),scount(me),&
            MPI_REAL,Fdimless(1),&
            scount_(0),idispl(0),MPI_REAL,Master,&
            WHAM_COMM, IERROR)
+          write(iout,*) "after gather Fdimless"
 #ifdef DEBUG
           call MPI_Gatherv(potE(1,iparm),scount_(me),&
            MPI_DOUBLE_PRECISION,potE(1,iparm),&

diff --git a/source/wham/io_wham.F90 b/source/wham/io_wham.F90
index 0fb9954..b6ee200 100644 (file)
--- a/source/wham/io_wham.F90
+++ b/source/wham/io_wham.F90
@@ -3727,8 +3727,9 @@ allocate(ww(max_eneW))
 !      include 'COMMON.HEADER'
 !      include 'COMMON.SBRIDGE'
       character(len=50) :: tytul
-      character(len=1),dimension(10) :: chainid=reshape((/'A','B','C',&
-                      'D','E','F','G','H','I','J'/),shape(chainid))
+      character(len=1),dimension(24) :: chainid=reshape((/'A','B','C',&
+                      'D','E','F','G','H','I','J','K','L','M','N','O',&
+                      'P','Q','R','S','V','W','X','Y','Z'/),shape(chainid))
       integer,dimension(nres) :: ica !(maxres)
       real(kind=8) :: temp,efree,etot,entropy,rmsdev
       integer :: ii,i,j,iti,ires,iatom,ichain,mnum