NEWCORR5D working with 15k, work and iwork in random_vel might need testing

[unres4.git] / source / unres / unres.F90

diff --git a/source/unres/unres.F90 b/source/unres/unres.F90
index 4f9d879..e6c19b4 100644 (file)
--- a/source/unres/unres.F90
+++ b/source/unres/unres.F90
@@ -168,8 +168,9 @@
 #endif
       print *,'Start MD'
       call alloc_MD_arrays
-      call alloc_compare_arrays
       print *,'After MD alloc'
+      call alloc_compare_arrays
+      print *,'After compare alloc'
       if (me.eq.king .or. .not. out1file) &
          write (iout,*) "Calling chainbuild"
       if (extconf) then
@@ -930,7 +931,9 @@
       use MD_data
       use energy
       use MDyn, only:setup_fricmat
+#ifndef FIVEDIAG
       use REMD, only:fricmat_mult,ginv_mult
+#endif
 #ifdef MPI
       include "mpif.h"
 #endif
@@ -1001,6 +1004,7 @@
 !          write (2,*) "After sum_gradient"
 !          write (2,*) "dimen",dimen," dimen3",dimen3
 !          call flush(2)
+#ifndef FIVEDIAG
         else if (iorder.eq.4) then
           call ginv_mult(z,d_a_tmp)
         else if (iorder.eq.5) then
@@ -1048,14 +1052,17 @@
 !          call flush(2)
 !           write (iout,*) "My chunk of ginv_block"
 !           call MATOUT2(my_ng_count,dimen3,maxres2,maxers2,ginv_block)
+#endif
         else if (iorder.eq.6) then
           call int_from_cart1(.false.)
         else if (iorder.eq.7) then
           call chainbuild_cart
         else if (iorder.eq.8) then
           call intcartderiv
+#ifndef FIVEDIAG
         else if (iorder.eq.9) then
           call fricmat_mult(z,d_a_tmp)
+#endif
         else if (iorder.eq.10) then
           call setup_fricmat
         endif