overlap only master FGPROCS>1

[unres.git] / source / cluster / wham / src-M / probabl.F

diff --git a/source/cluster/wham/src-M/probabl.F b/source/cluster/wham/src-M/probabl.F
index 1ce5ba9..22db88f 100644 (file)
--- a/source/cluster/wham/src-M/probabl.F
+++ b/source/cluster/wham/src-M/probabl.F
@@ -21,7 +21,7 @@
       double precision etot,evdw,evdw2,ees,evdw1,ebe,etors,escloc,
      &      ehpb,ecorr,ecorr5,ecorr6,eello_turn4,eello_turn3,
      &      eturn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor,
-     &      evdw_t
+     &      evdw_t,esaxs
       integer i,ii,ik,iproc,iscor,j,k,l,ib,nlist,ncon
       double precision qfree,sumprob,eini,efree,rmsdev
       character*80 bxname
@@ -191,6 +191,7 @@ c        write (iout,*) evdw
         estr=enetb(18,i)
         esccor=enetb(19,i)
         edihcnstr=enetb(20,i)
+        esaxs=enetb(25,i)
 c#ifdef SPLITELE
 c        etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+
 c     &ft(1)*welec*ees+wvdwpp*evdw1
@@ -318,6 +319,9 @@ c     &   " indend",indend(iproc)
 c      enddo
       write (iout,*) "nlist",nlist
 #endif
+      write (iout,'(80(1h-)/i4,a,f6.3,a,f5.1/80(1h-))') 
+     & nlist," conformations found within",prob_limit,
+     & " probablity cut_off at temperature ",1.0d0/(1.987d-3*beta_h(ib))
       return
       end
 !--------------------------------------------------