Revert "poprawka przy liczeniu tau w clustrze"

[unres.git] / source / unres / src_MD / unres.F

diff --git a/source/unres/src_MD/unres.F b/source/unres/src_MD/unres.F
index 02f3fb6..9ddf331 100644 (file)
--- a/source/unres/src_MD/unres.F
+++ b/source/unres/src_MD/unres.F
@@ -190,6 +190,7 @@ c---------------------------------------------------------------------------
       common /srutu/ icall
       double precision energy(0:n_ene)
       double precision energy_long(0:n_ene),energy_short(0:n_ene)
+      double precision varia(maxvar)
       if (indpdb.eq.0) call chainbuild
 #ifdef MPI
       time00=MPI_Wtime()
@@ -286,8 +287,8 @@ crc overlap test
         if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
         call briefout(0,etot)
       endif
-      if (outpdb) call pdbout(etot,titel(:32),ipdb)
-      if (outmol2) call mol2out(etot,titel(:32))
+      if (outpdb) call pdbout(etot,titel(:50),ipdb)
+      if (outmol2) call mol2out(etot,titel(:50))
       return
       end
 c---------------------------------------------------------------------------
@@ -324,8 +325,8 @@ c---------------------------------------------------------------------------
       call enerprint(energy(0))
       call intout
       call briefout(0,etot)
-      if (outpdb) call pdbout(etot,titel(:32),ipdb)
-      if (outmol2) call mol2out(etot,titel(:32))
+      if (outpdb) call pdbout(etot,titel(:50),ipdb)
+      if (outmol2) call mol2out(etot,titel(:50))
       if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
       write (iout,'(a,i3)') 'SUMSL return code:',iretcode
       return