From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Wed, 11 Apr 2012 20:46:25 +0000 (+0200)
Subject: minimization in csa code is working now correctly
X-Git-Tag: v.3.2~119
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=c624b4b504fdec9764a2da625320416c93de4a5c

minimization in csa code is working now correctly
---

diff --git a/bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe b/bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe
new file mode 100755
index 0000000..e795af5
Binary files /dev/null and b/bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe differ
diff --git a/bin/unres/CSA/unres_ifort_csa_mpich-1.2.7p1.exe b/bin/unres/CSA/unres_ifort_csa_mpich-1.2.7p1.exe
deleted file mode 100755
index abdc61b..0000000
Binary files a/bin/unres/CSA/unres_ifort_csa_mpich-1.2.7p1.exe and /dev/null differ
diff --git a/source/unres/src_CSA/unres_csa.F b/source/unres/src_CSA/unres_csa.F
index 51d6bca..f229a9a 100644
--- a/source/unres/src_CSA/unres_csa.F
+++ b/source/unres/src_CSA/unres_csa.F
@@ -441,7 +441,8 @@ 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 +460,14 @@ 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 +511,8 @@ 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))