cluster & wham Adam's PBC corrections

[unres.git] / source / wham / src-HCD-5D / enecalc1.F

diff --git a/source/wham/src-HCD-5D/enecalc1.F b/source/wham/src-HCD-5D/enecalc1.F
index 69564ad..0040e37 100644 (file)
--- a/source/wham/src-HCD-5D/enecalc1.F
+++ b/source/wham/src-HCD-5D/enecalc1.F
@@ -173,7 +173,8 @@ c        temp=1.0d0/(beta_h(ib,ipar)*1.987D-3)
 c        write (iout,*) "temp", temp
 c        call pdbout(i,temp,energia(0),energia(0),0.0d0,0.0d0)
 #endif
-        if (energia(0).ge.1.0d20) then
+        if (isnan(energia(0)) .or. energia(1).ge.1.0d20 
+     &     .or. energia(0).ge.1.0d20) then
           write (iout,*) "NaNs detected in some of the energy",
      &     " components for conformation",ii+1
           write (iout,*) "The Cartesian geometry is:"
@@ -212,8 +213,8 @@ c        call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
           write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres),
      &                            ((c(l,k+nres),l=1,3),k=nnt,nct)
 c              call intout
-              call pdbout(indstart(me1)+iii,
-     & 1.0d0/(1.987D-3*beta_h(ib,ipar)),energia(0),eini,0.0d0,0.0d0)
+c              call pdbout(indstart(me1)+iii,
+c     & 1.0d0/(1.987D-3*beta_h(ib,ipar)),energia(0),eini,0.0d0,0.0d0)
               call enerprint(energia(0),fT)
               errmsg_count=errmsg_count+1
               if (errmsg_count.gt.maxerrmsg_count)