c enddo
call intout
#endif
- if (energia(0).ge.1.0d20) then
+ if (energia(0).ge.1.0d6) then
write (iout,*) "NaNs detected in some of the energy",
& " components for conformation",ii+1
write (iout,*) "The Cartesian geometry is:"
& " the value read in: ",energia(0),eini," point",
& iii+1,indstart(me1)+iii," T",
& 1.0d0/(1.987D-3*beta_h(ib,ipar))
+#define DEBUG
#ifdef DEBUG
call enerprint(energia(0),fT)
#endif
+#undef DEBUG
#ifdef DEBUG
write (iout,'(4f10.5,2i5)') 0.0,energia(0),0.0,
& 1.0d0/(beta_h(ib,ipar)*1.987D-3),
include "COMMON.PROT"
character*64 nazwa
character*80 bxname,cxname
- character*64 bprotfile_temp
+ character*128 bprotfile_temp
character*3 liczba,licz
character*2 licz2
integer i,itj,ii,iii,j,k,l