X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Funres.F90;h=804f2285145f101b1d776c441ca52aa8562a3ace;hb=9591847f46e1b0163f508e2fda6a240fdc3e4890;hp=2946b66c63768186277c19bb824eeadaf888c533;hpb=0f5304c0d44e3ec4d6538de7d274c4b1a1930049;p=unres4.git

diff --git a/source/unres/unres.F90 b/source/unres/unres.F90
index 2946b66..804f228 100644
--- a/source/unres/unres.F90
+++ b/source/unres/unres.F90
@@ -126,7 +126,7 @@
         call exec_softreg
       else if (modecalc.eq.12) then
         call exec_MD
-        call exec_checkgrad
+!        call exec_checkgrad
       else if (modecalc.eq.14) then
         call exec_MREMD
       else
@@ -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
@@ -228,7 +229,7 @@
 !      use MD		!include 'COMMON.MD'
 
       use energy_data
-
+      use MD_data, only: iset
       use io_base
       use geometry, only:chainbuild
       use energy
@@ -248,12 +249,16 @@
       real(kind=8) :: energy_long(0:n_ene),energy_short(0:n_ene)
       real(kind=8) :: varia(6*nres) 	!(maxvar) (maxvar=6*maxres)
       real(kind=8) :: time00, evals, etota, etot, time_ene, time1
-      integer :: nharp,nft_sc,iretcode,nfun
-      integer,dimension(4,nres/3) :: iharp	!(4,nres/3)(4,maxres/3)
+      integer :: nharp,nft_sc,iretcode
+#ifndef LBFGS
+      integer :: nfun
+#endif 
+      integer,dimension(4,nres) :: iharp	!(4,nres/3)(4,maxres/3)
       logical :: fail
       real(kind=8) :: rms,frac,frac_nn,co
 
       integer :: j,k
+       if (iset.eq.0) iset=1
       call alloc_compare_arrays
       if ((indpdb.eq.0).and.(.not.read_cart)) then 
       call chainbuild
@@ -298,10 +303,13 @@
       etota = energy_(0)
       etot = etota
       call enerprint(energy_)
+      if (.false.) then
       call hairpin(.true.,nharp,iharp)
       call secondary2(.true.)
+      endif
       if (minim) then
 !rc overlap test
+        print *,"overlap",searchsc,overlapsc
         if (overlapsc) then 
           print *, 'Calling OVERLAP_SC'
           call overlap_sc(fail)
@@ -338,7 +346,13 @@
 !     call check_eint
 !        call exec_checkgrad   !el
         endif
+!        print *,'SUMSL return code is',iretcode,' eval ',nfun
+#ifdef LBFGS
+        print *,'LBFGS return code is',status,' eval ',nfun
+#else
         print *,'SUMSL return code is',iretcode,' eval ',nfun
+#endif
+
 #ifdef MPI
         evals=nfun/(MPI_WTIME()-time1)
 #endif
@@ -377,6 +391,7 @@
       use geometry_data	!include 'COMMON.GEO''COMMON.CHAIN'
 !     use REMD      	!include 'COMMON.REMD'
 !     use MD		!include 'COMMON.MD'
+
       use regularize_
       use compare
       implicit none
@@ -404,7 +419,11 @@
       if (outpdb) call pdbout(etot,titel(:32),ipdb)
       if (outmol2) call mol2out(etot,titel(:32))
       if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
+#ifdef LBFGS
+      write (iout,'(a,a9)') 'LBFGS return code:',status
+#else
       write (iout,'(a,i3)') 'SUMSL return code:',iretcode
+#endif
       return
       end subroutine exec_regularize
 !-----------------------------------------------------------------------------
@@ -489,8 +508,11 @@
       real(kind=8) :: energy_(0:n_ene)
       logical :: eof
       real(kind=8) :: etot,ene0
-      integer :: mm,imm,nft,n,iconf,nmin,i,iretcode,nfun,it,&
+      integer :: mm,imm,nft,n,iconf,nmin,i,iretcode,it,&
          nf_mcmf,j
+#ifndef LBFGS
+      integer :: nfun
+#endif 
       real(kind=8) :: rms,frac,frac_nn,co,time,ene
 
       eof=.false.
@@ -818,7 +840,9 @@
 !      do j=1,3
 !        dc(j,0)=ran_number(-0.2d0,0.2d0)
 !      enddo
+#ifdef UMB
       usampl=.true.
+#endif
       totT=1.d0
       eq_time=0.0d0
       call read_fragments
@@ -924,7 +948,9 @@
       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
@@ -995,6 +1021,7 @@
 !          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
@@ -1042,14 +1069,17 @@
 !          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