X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Funres.F90;h=2946b66c63768186277c19bb824eeadaf888c533;hb=0f5304c0d44e3ec4d6538de7d274c4b1a1930049;hp=bc9da96f40633ee77a53baf6c8a0e789bce0c8e3;hpb=817262c16c50ae5848d85d1162e4977c700e1b6f;p=unres4.git

diff --git a/source/unres/unres.F90 b/source/unres/unres.F90
index bc9da96..2946b66 100644
--- a/source/unres/unres.F90
+++ b/source/unres/unres.F90
@@ -126,6 +126,7 @@
         call exec_softreg
       else if (modecalc.eq.12) then
         call exec_MD
+        call exec_checkgrad
       else if (modecalc.eq.14) then
         call exec_MREMD
       else
@@ -155,9 +156,10 @@
       subroutine exec_MD
       use MPI_data	!include 'COMMON.SETUP'
       use control_data	!include 'COMMON.CONTROL'
-      use geometry, only:chainbuild
+      use geometry, only:chainbuild,chainbuild_cart
       use MDyn
       use io_units	!include 'COMMON.IOUNITS'
+      use compare, only:alloc_compare_arrays
 !      use io_common
       implicit none
 !      include 'DIMENSIONS'
@@ -166,10 +168,15 @@
 #endif
       print *,'Start MD'
       call alloc_MD_arrays
+      call alloc_compare_arrays
       print *,'After MD alloc'
       if (me.eq.king .or. .not. out1file) &
          write (iout,*) "Calling chainbuild"
+      if (extconf) then
       call chainbuild
+      else
+      call chainbuild_cart
+      endif
       call MD
       return
       end subroutine exec_MD
@@ -182,6 +189,7 @@
       use REMD_data     !include 'COMMON.REMD'
       use geometry, only:chainbuild
       use MREMDyn
+      use compare, only:alloc_compare_arrays
 
       implicit none
 !      include 'DIMENSIONS'
@@ -192,7 +200,7 @@
       integer :: i
       call alloc_MD_arrays
       call alloc_MREMD_arrays
-
+      call alloc_compare_arrays
 !     if (me.eq.king .or. .not. out1file) &
 !         write (iout,*) "Calling chainbuild"
 !      call chainbuild
@@ -818,6 +826,7 @@
       call cartprint
       call intout
       icall=1
+      write (iout,*) "before etotal"
       call etotal(energy_(0))
       etot = energy_(0)
       call enerprint(energy_(0))