X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2Fminimize_p.F;h=0b16d55c4dda4d2d53b1677a527f33936631e6e3;hb=43dfdc33f5b338546258b5a882326f97a76b5bd4;hp=6b9d204f5ff8d23812e3047289a34d2889cf3ac6;hpb=c711143ad3fffb04d27b55aa823f399b8343c4c5;p=unres.git

diff --git a/source/unres/src-HCD-5D/minimize_p.F b/source/unres/src-HCD-5D/minimize_p.F
index 6b9d204..0b16d55 100644
--- a/source/unres/src-HCD-5D/minimize_p.F
+++ b/source/unres/src-HCD-5D/minimize_p.F
@@ -34,7 +34,7 @@
       external funcgrad
       external optsave
 #else
-      dimension iv(liv)                                               
+      integer iv(liv)                                               
       double precision v(1:lv)
       common /przechowalnia/ v
       integer idum
@@ -197,11 +197,11 @@ c----------------------------------------------------------------------------
 #endif
       include 'COMMON.TIME1'
       double precision z(maxres6),d_a_tmp(maxres6)
-      double precision edum(0:n_ene),time_order(0:10)
-      double precision Gcopy(maxres2,maxres2)
-      common /przechowalnia/ Gcopy
+      double precision edum(0:n_ene),time_order(0:11)
+c      double precision Gcopy(maxres2,maxres2)
+c      common /przechowalnia/ Gcopy
       integer icall /0/
-      integer i,j,iorder
+      integer i,j,iorder,ioverlap(maxres),ioverlap_last
 C Workers wait for variables and NF, and NFL from the boss 
       iorder=0
       do while (iorder.ge.0)
@@ -301,6 +301,8 @@ c           call MATOUT2(my_ng_count,dimen3,maxres2,maxers2,ginv_block)
 #endif
         else if (iorder.eq.10) then
           call setup_fricmat
+        else if (iorder.eq.11) then
+          call overlap_sc_list(ioverlap,ioverlap_last,.false.)
         endif
       enddo
       write (*,*) 'Processor',fg_rank,' CG group',kolor,
@@ -566,6 +568,7 @@ c----------------------------------------------------------
 #endif
       double precision g(maxvar),f1
       integer nvarx
+      double precision energia(0:n_ene)
 #ifdef LBFGS
       maxiter=maxmin
       coordtype='CARTESIAN'
@@ -634,7 +637,9 @@ c     v(25)=4.0D0
         endif
       enddo
       nvarx=k
-      write (iout,*) "Variables set up nvarx",nvarx
+      call chainbuild_cart
+      call etotal(energia(0))
+      call enerprint(energia(0))
 #ifdef LBFGS
 c
 c     From tinker