D i L aminokwasy dzialajace dla src_MD

[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 067f4d8..9ddf331 100644 (file)
--- a/source/unres/src_MD/unres.F
+++ b/source/unres/src_MD/unres.F
@@ -52,7 +52,7 @@ c      call memmon_print_usage()
 
       call init_task
       if (me.eq.king)
-     & write(iout,*)'### LAST MODIFIED  11/03/09 1:19PM by czarek'  
+     & write(iout,*)'### LAST MODIFIED  03/28/12 23:29 by czarek'  
       if (me.eq.king) call cinfo
 C Read force field parameters and job setup data
       call readrtns
@@ -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
@@ -754,9 +755,11 @@ c---------------------------------------------------------------------------
 C Conformational Space Annealling programmed by Jooyoung Lee.
 C This method works only with parallel machines!
 #ifdef MPI
-      call together
+csa      call together
+      write (iout,*) "CSA is not supported in this version"
 #else
-      write (iout,*) "CSA works on parallel machines only"
+csa      write (iout,*) "CSA works on parallel machines only"
+      write (iout,*) "CSA is not supported in this version"
 #endif
       return
       end