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cluster average over multiple temperatures
[unres.git]
/
source
/
cluster
/
wham
/
src-M
/
main_clust.F
diff --git
a/source/cluster/wham/src-M/main_clust.F
b/source/cluster/wham/src-M/main_clust.F
index
3c7e430
..
5b3cfe8
100644
(file)
--- a/
source/cluster/wham/src-M/main_clust.F
+++ b/
source/cluster/wham/src-M/main_clust.F
@@
-41,6
+41,7
@@
C
double precision hrtime,mintime,sectime
logical eof
external ilen
double precision hrtime,mintime,sectime
logical eof
external ilen
+ integer nTend
#ifdef MPI
call MPI_Init( IERROR )
call MPI_Comm_rank( MPI_COMM_WORLD, me, IERROR )
#ifdef MPI
call MPI_Init( IERROR )
call MPI_Comm_rank( MPI_COMM_WORLD, me, IERROR )
@@
-123,7
+124,12
@@
c call flush(iout)
write (iout,*) 'from read_coords: ncon',ncon
write (iout,*) "nT",nT
write (iout,*) 'from read_coords: ncon',ncon
write (iout,*) "nT",nT
- do iT=1,nT
+ if (cumul_prob) then
+ nTend=1
+ else
+ nTend=nT
+ endif
+ do iT=1,nTend
write (iout,*) "iT",iT
#ifdef MPI
call work_partition(.true.,ncon)
write (iout,*) "iT",iT
#ifdef MPI
call work_partition(.true.,ncon)