include "COMMON.FREE"
include "COMMON.CONTROL"
include "COMMON.ENERGIES"
+ include "COMMON.SBRIDGE"
character*800 controlcard
integer i,j,k,ii,n_ene_found
integer ind,itype1,itype2,itypf,itypsc,itypp
call multreadi(controlcard,"ISAMPL",isampl,nparmset,1)
write (iout,*) "MaxSlice",MaxSlice
call readi(controlcard,"NSLICE",nslice,1)
+ call reada(controlcard,"FRAC_CUTOFF",frac_cutoff,10.0d0)
+ write (iout,*) "RMSD cutoff for fraction calculations",frac_cutoff
call flush(iout)
if (nslice.gt.MaxSlice) then
write (iout,*) "Error: parameter out of range: NSLICE",nslice,
zscfile=index(controlcard,"ZSCFILE").gt.0
with_dihed_constr = index(controlcard,"WITH_DIHED_CONSTR").gt.0
write (iout,*) "with_dihed_constr ",with_dihed_constr
+ with_theta_constr = index(controlcard,"WITH_THETA_CONSTR").gt.0
+ write (iout,*) "with_theta_constr ",with_theta_constr
call readi(controlcard,'CONSTR_DIST',constr_dist,0)
+ dyn_ss=index(controlcard,"DYN_SS").gt.0
return
end
c------------------------------------------------------------------------------
external ilen,iroof
double precision rmsdev,energia(0:max_ene),efree,eini,temp
double precision prop(maxQ)
- integer ntot_all(maxslice,0:maxprocs-1)
+ integer ntot_all(maxslice,0:maxprocs-1), maxslice_buff
integer iparm,ib,iib,ir,nprop,nthr,npars
double precision etot,time
integer ixdrf,iret
#ifdef MPI
c Check if everyone has the same number of conformations
- call MPI_Allgather(stot(1),maxslice,MPI_INTEGER,
+
+c call MPI_ALLgather(MPI_IN_PLACE,stot(1),MPI_DATATYPE_NULL,
+c & ntot_all(1,0),maxslice,MPI_INTEGER,MPI_Comm_World,IERROR)
+
+ maxslice_buff=maxslice
+
+ call MPI_Allgather(stot(1),maxslice_buff,MPI_INTEGER,
& ntot_all(1,0),maxslice,MPI_INTEGER,MPI_Comm_World,IERROR)
lerr=.false.
do i=0,nprocs-1