cmake pgf90

[unres.git] / source / wham / src / enecalc1.F

diff --git a/source/wham/src/enecalc1.F b/source/wham/src/enecalc1.F
index 7f6f8d7..397e0f3 100644 (file)
--- a/source/wham/src/enecalc1.F
+++ b/source/wham/src/enecalc1.F
@@ -183,7 +183,7 @@ c     &    (c(j,ires+nres),j=1,3)
 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:"
@@ -217,9 +217,11 @@ c        call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
      &         " 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),
@@ -386,7 +388,7 @@ c------------------------------------------------------------------------------
       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