dyn_ss and other finegrain printout cleaning

diff --git a/bin/unres/MD/unres_gfortran_single_GAB.exe b/bin/unres/MD/unres_gfortran_single_GAB.exe
index 9259f78..53c580e 100755 (executable)
Binary files a/bin/unres/MD/unres_gfortran_single_GAB.exe and b/bin/unres/MD/unres_gfortran_single_GAB.exe differ

diff --git a/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe b/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
index c9769dd..709c25e 100755 (executable)
Binary files a/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe and b/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe differ

diff --git a/bin/unres/MD/unres_ifort_MPICH_GAB.exe b/bin/unres/MD/unres_ifort_MPICH_GAB.exe
index 811cde3..05159f5 100755 (executable)
Binary files a/bin/unres/MD/unres_ifort_MPICH_GAB.exe and b/bin/unres/MD/unres_ifort_MPICH_GAB.exe differ

diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f
index 6877f3d..2e0a78a 100644 (file)
--- a/source/unres/src_MD/cinfo.f
+++ b/source/unres/src_MD/cinfo.f
@@ -1,10 +1,10 @@
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 3 1 98
+C 3 2 104
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 3.1 build 98'
-      write(iout,*)'compiled Mon Feb 18 13:44:21 2013'
+      write(iout,*)'Version 3.2 build 104'
+      write(iout,*)'compiled Tue Feb 19 01:04:40 2013'
       write(iout,*)'compiled by czarek@piasek3'
       write(iout,*)'OS name:    Linux '
       write(iout,*)'OS release: 2.6.32-42-generic '

diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F
index 332a2f7..b861fdb 100644 (file)
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -940,8 +940,8 @@ C 10/03/12 Adam: Recalculate coordinates with new side chain positions
          call chainbuild
         endif  
 C Following 2 lines for diagnostics; comment out if not needed
-        write (iout,*) "After sideadd"
-        call intout
+c        write (iout,*) "After sideadd"
+c        call intout
       endif
       if (indpdb.eq.0) then
 C Read sequence if not taken from the pdb file.
@@ -1357,7 +1357,8 @@ C Check whether the specified bridging residues are cystines.
 C Read preformed bridges.
       if (ns.gt.0) then
       read (inp,*) nss,(ihpb(i),jhpb(i),i=1,nss)
-      write (iout,*) 'nss=',nss,' ihpb,jhpb: ',(ihpb(i),jhpb(i),i=1,nss)
+      if(fg_rank.eq.0)
+     & write(iout,*)'nss=',nss,' ihpb,jhpb: ',(ihpb(i),jhpb(i),i=1,nss)
       if (nss.gt.0) then
         nhpb=nss
 C Check if the residues involved in bridges are in the specified list of
@@ -2485,7 +2486,7 @@ c        write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
         if (wfrag_(i).gt.0.0d0) then
         do j=ifrag_(1,i),ifrag_(2,i)-1
           do k=j+1,ifrag_(2,i)
-            write (iout,*) "j",j," k",k
+c            write (iout,*) "j",j," k",k
             ddjk=dist(j,k)
             if (constr_dist.eq.1) then
             nhpb=nhpb+1

diff --git a/source/unres/src_MD/ssMD.F b/source/unres/src_MD/ssMD.F
index bf1a9b3..eab3c70 100644 (file)
--- a/source/unres/src_MD/ssMD.F
+++ b/source/unres/src_MD/ssMD.F
@@ -582,6 +582,7 @@ cmc      write(iout,*)"ALLNSS ",allnss,(allihpb(i),alljhpb(i),i=1,allnss)
         endif
       enddo
 
+#ifdef MPI
       if (nfgtasks.gt.1)then
 
         call MPI_Reduce(newnss,g_newnss,1,
@@ -609,6 +610,7 @@ c         print *,'g_newjhpb',(g_newjhpb(i),i=1,g_newnss)
          enddo
         endif
       endif
+#endif
 
       diff=newnss-nss
 
@@ -622,7 +624,8 @@ cmc      write(iout,*)"NEWNSS ",newnss,(newihpb(i),newjhpb(i),i=1,newnss)
         enddo
 #ifndef CLUST
 #ifndef WHAM
-        if (.not.found) write(iout,'(a15,f12.2,f8.1,2i5)')
+        if (.not.found.and.fg_rank.eq.0) 
+     &      write(iout,'(a15,f12.2,f8.1,2i5)')
      &       "SSBOND_BREAK",totT,t_bath,idssb(i),jdssb(i)
 #endif
 #endif
@@ -636,7 +639,8 @@ cmc      write(iout,*)"NEWNSS ",newnss,(newihpb(i),newjhpb(i),i=1,newnss)
         enddo
 #ifndef CLUST
 #ifndef WHAM
-        if (.not.found) write(iout,'(a15,f12.2,f8.1,2i5)')
+        if (.not.found.and.fg_rank.eq.0) 
+     &      write(iout,'(a15,f12.2,f8.1,2i5)')
      &       "SSBOND_FORM",totT,t_bath,newihpb(i),newjhpb(i)
 #endif
 #endif