projects / unres.git / blobdiff
? search:
summary | shortlog | log | commit | commitdiff | tree
raw | inline | side by side
MULTCONF for cx files
[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 053eec6..f5fd355 100644 (file)
--- a/source/unres/src_MD/unres.F
+++ b/source/unres/src_MD/unres.F
@@ -397,7 +397,7 @@ c---------------------------------------------------------------------------
       include 'COMMON.SBRIDGE'
       double precision varia(maxvar)
       dimension ind(6)
-      double precision energy(0:max_ene)
+      double precision energy(0:n_ene)
       logical eof
       eof=.false.
 #ifdef MPI
@@ -407,48 +407,51 @@ c---------------------------------------------------------------------------
       endif
 
       close (intin)
-      open(intin,file=intinname,status='old')
-      write (istat,'(a5,20a12)')"#    ",
+      if (read_cart) then
+         iconf=0
+#ifdef AIX
+         call xdrfopen_(ixdrf,intinname, "r", iret)
+#else
+         call xdrfopen(ixdrf,intinname, "r", iret)
+#endif
+      else
+         open(intin,file=intinname,status='old')
+      endif
+      write (istat,'(a5,30a12)')"#    ",
      &  (wname(print_order(i)),i=1,nprint_ene)
       if (refstr) then
-        write (istat,'(a5,20a12)')"#    ",
+        write (istat,'(a5,30a12)')"#    ",
      &   (ename(print_order(i)),i=1,nprint_ene),
-     &   "ETOT total","RMSD","nat.contact","nnt.contact"        
+     &   "ETOT total","RMSD","nat.contact","nnt.contact","cont.order"
       else
-        write (istat,'(a5,20a12)')"#    ",
+        write (istat,'(a5,30a12)')"#    ",
      &    (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
       endif
 
       if (.not.minim) then
         do while (.not. eof)
           if (read_cart) then
-            read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
-            call read_x(intin,*11)
-#ifdef MPI
-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)
-#endif
-            call int_from_cart1(.false.)
+            call read_cx(ixdrf,*1100)
+            iconf=iconf+1
           else
             read (intin,'(i5)',end=1100,err=1100) iconf
             call read_angles(intin,*11)
             call geom_to_var(nvar,varia)
             call chainbuild
           endif
-          write (iout,'(a,i7)') 'Conformation #',iconf
+          write (iout,'(/a,i7)') 'Conformation #',iconf
           call etotal(energy(0))
           call briefout(iconf,energy(0))
           call enerprint(energy(0))
           etot=energy(0)
           if (refstr) then 
             call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
-            write (istat,'(i5,20(f12.3))') iconf,
+            write (istat,'(i5,30(f12.3))') iconf,
      &      (energy(print_order(i)),i=1,nprint_ene),etot,
      &       rms,frac,frac_nn,co
 cjlee end
           else
-            write (istat,'(i5,16(f12.3))') iconf,
+            write (istat,'(i5,30(f12.3))') iconf,
      &     (energy(print_order(i)),i=1,nprint_ene),etot
           endif
         enddo
@@ -467,22 +470,18 @@ c      do n=1,nzsc
         mm=mm+1
         if (mm.lt.nodes) then
           if (read_cart) then
-            read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
-            call read_x(intin,*11)
-#ifdef MPI
-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)
-#endif
-            call int_from_cart1(.false.)
+            call read_cx(ixdrf,*11)
+            iconf=iconf+1
+            call geom_to_var(nvar,varia)
           else
             read (intin,'(i5)',end=11,err=11) iconf
             call read_angles(intin,*11)
             call geom_to_var(nvar,varia)
             call chainbuild
           endif
-          write (iout,'(a,i7)') 'Conformation #',iconf
+
           n=n+1
+          write (iout,*) 'Conformation #',iconf,' read'
          imm=imm+1
          ind(1)=1
          ind(2)=n
@@ -519,7 +518,8 @@ c         print *,'result received from worker ',man,' sending now'
           iconf=ind(2)
           write (iout,*)
           write (iout,*)
-          write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5)
+          write (iout,*) 'Conformation #',iconf," sumsl return code ",
+     &                      ind(5)
 
           etot=energy(0)
           call enerprint(energy(0))
@@ -527,31 +527,27 @@ c         print *,'result received from worker ',man,' sending now'
 c          if (minim) call briefout(it,etot)
           if (refstr) then 
             call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
-            write (istat,'(i5,19(f12.3))') iconf,
+            write (istat,'(i5,30(f12.3))') iconf,
      &     (energy(print_order(i)),i=1,nprint_ene),etot,
      &     rms,frac,frac_nn,co
           else
-            write (istat,'(i5,15(f12.3))') iconf,
+            write (istat,'(i5,30(f12.3))') iconf,
      &     (energy(print_order(i)),i=1,nprint_ene),etot
           endif
 
           imm=imm-1
           if (read_cart) then
-            read (intin,'(e15.10,e15.5)',end=1101,err=1101) time,ene
-            call read_x(intin,*11)
-#ifdef MPI
-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)
-#endif
-            call int_from_cart1(.false.)
+            call read_cx(ixdrf,*11)
+            iconf=iconf+1
+            call geom_to_var(nvar,varia)
           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
           endif
           n=n+1
+          write (iout,*) 'Conformation #',iconf,' read'
           imm=imm+1
           ind(1)=1
           ind(2)=n
@@ -589,18 +585,19 @@ c Broadcast the order to compute internal coordinates to the slaves.
         iconf=ind(2)
         write (iout,*)
         write (iout,*)
-        write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5)
+        write (iout,*) 'Conformation #',iconf," sumsl return code ",
+     &                  ind(5)
 
         etot=energy(0)
         call enerprint(energy(0))
         call briefout(it,etot)
         if (refstr) then 
           call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
-          write (istat,'(i5,19(f12.3))') iconf,
+          write (istat,'(i5,30(f12.3))') iconf,
      &   (energy(print_order(i)),i=1,nprint_ene),etot,
      &   rms,frac,frac_nn,co
         else
-          write (istat,'(i5,15(f12.3))') iconf,
+          write (istat,'(i5,30(f12.3))') iconf,
      &    (energy(print_order(i)),i=1,nprint_ene),etot
         endif
         nmin=nmin+1
@@ -635,11 +632,6 @@ c Broadcast the order to compute internal coordinates to the slaves.
           if (read_cart) then
             read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
             call read_x(intin,*11)
-#ifdef MPI
-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)
-#endif
             call int_from_cart1(.false.)
           else
             read (intin,'(i5)',end=1100,err=1100) iconf
UNRESPACK 3.x