Merge branch 'adam' into devel

[unres.git] / source / unres / src_CSA / unres_csa.F

diff --git a/source/unres/src_CSA/unres_csa.F b/source/unres/src_CSA/unres_csa.F
index 51d6bca..ce55133 100644 (file)
--- a/source/unres/src_CSA/unres_csa.F
+++ b/source/unres/src_CSA/unres_csa.F
@@ -148,6 +148,7 @@ c      include 'COMMON.MD'
       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
 c      time00=MPI_Wtime()
       call chainbuild_cart
@@ -266,8 +267,8 @@ c      enddo
       totT=1.d0
       eq_time=0.0d0
 c      call read_fragments
-      read(inp,*) t_bath
-      call rescale_weights(t_bath)
+c      read(inp,*) t_bath
+c      call rescale_weights(t_bath)
       call chainbuild_cart
       call cartprint
       call intout
@@ -302,6 +303,7 @@ C This method works only with parallel machines!
       return
       end
 c---------------------------------------------------------------------------
+#ifdef MPI
       subroutine exec_mult_eeval_or_minim
       implicit real*8 (a-h,o-z)
       include 'DIMENSIONS'
@@ -441,7 +443,8 @@ c         print *,'result received from worker ',man,' sending now'
           iconf=ind(2)
           write (iout,*)
           write (iout,*)
-          write (iout,*) 'Conformation #',iconf,ind(5)
+          write (iout,*) 'Conformation #',iconf," sumsl return code ",
+     &                      ind(5)
 
           etot=energy(0)
           call enerprint(energy(0))
@@ -459,14 +462,14 @@ c         print *,'result received from worker ',man,' sending now'
 
           imm=imm-1
           if (read_cart) then
-            read (intin,'(e15.10,e15.5)',end=1101,err=1101) time,ene
+            read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
             call read_x(intin,*11)
 c Broadcast the order to compute internal coordinates to the slaves.
             if (nfgtasks.gt.1)
      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
             call int_from_cart1(.false.)
           else
-            read (intin,'(i5)',end=1101,err=1101) iconf
+            read (intin,'(i5)',end=11,err=11) iconf
             call read_angles(intin,*11)
             call geom_to_var(nvar,varia)
             call chainbuild
@@ -510,7 +513,8 @@ c Broadcast the order to compute internal coordinates to the slaves.
         iconf=ind(2)
         write (iout,*)
         write (iout,*)
-        write (iout,*) 'Conformation #',iconf,ind(5)
+        write (iout,*) 'Conformation #',iconf," sumsl return code ",
+     &                  ind(5)
 
         etot=energy(0)
         call enerprint(energy(0))
@@ -540,5 +544,13 @@ c Broadcast the order to compute internal coordinates to the slaves.
       enddo
       return
       end
+#else
+      subroutine exec_mult_eeval_or_minim
+      include 'DIMENSIONS'
+      include 'COMMON.IOUNITS'
+      write (iout,*) "Unsupported option in serial version"
+      return
+      end
+#endif
 c---------------------------------------------------------------------------