Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM

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

diff --git a/source/unres/control.F90 b/source/unres/control.F90
index 828a199..6807872 100644 (file)
--- a/source/unres/control.F90
+++ b/source/unres/control.F90
@@ -253,6 +253,8 @@
       iion=401
       iionnucl=402
       iiontran=403 ! this is parameter file for transition metals
+      iwaterwater=404
+      iwatersc=405
 #if defined(WHAM_RUN) || defined(CLUSTER)
 !
 ! setting the mpi variables for WHAM
@@ -397,8 +399,8 @@
 !   
 !c     maxfun=5000
 !c     maxit=2000
-      maxfun=500
-      maxit=200
+      maxfun=1000
+      maxit=1000
       tolf=1.0D-2
       rtolf=5.0D-4
 ! 
@@ -571,6 +573,7 @@
       iatsc_s=0
       iatsc_e=0
 #endif
+        if(.not.allocated(ielstart_all)) then
 !el       common /przechowalnia/
       allocate(iturn3_start_all(0:nfgtasks))
       allocate(iturn3_end_all(0:nfgtasks))
@@ -586,6 +589,7 @@
       allocate(itask_cont_from_all(0:nfgtasks-1,0:nfgtasks-1))
       allocate(itask_cont_to_all(0:nfgtasks-1,0:nfgtasks-1))
 !el----------
+      endif
 !      lprint=.false.
         print *,"NCT",nct_molec(1),nct
       do i=1,nres !el  !maxres
@@ -1076,6 +1080,10 @@
        ilipbond_start=1+itmp
        ilipbond_end=nres_molec(4)-1+itmp
 !angles
+       call int_bounds(nres_molec(4)-1,ilipbond_start_tub,ilipbond_end_tub)
+       ilipbond_start_tub=1+itmp
+       ilipbond_end_tub=nres_molec(4)-1+itmp
+
 !       call int_bounds(nres_molec(4)-2,ilipang_start,ilipang_end)
        ilipang_start=2+itmp
        ilipang_end=itmp+nres_molec(4)-1
@@ -1091,8 +1099,10 @@
         endif
        enddo
        maxljliplist=0
+       if (.not.allocated(mlipljlisti)) then
        allocate (mlipljlisti(nres_molec(4)*nres_molec(4)/2))
        allocate (mlipljlistj(nres_molec(4)*nres_molec(4)/2))
+       endif
        do i=1+itmp,nres_molec(4)-1+itmp
         do j=i+2,nres_molec(4)+itmp
         if ((itype(i,4).le.ntyp_molec(4)).and.(itype(j,4).le.ntyp_molec(4))&
@@ -1110,8 +1120,10 @@
        iliplj_end=iliplj_end
 !      now the electrostatic list
        maxelecliplist=0
+       if (.not.allocated(mlipeleclisti)) then
        allocate (mlipeleclisti(nres_molec(4)*nres_molec(4)/2))
        allocate (mlipeleclistj(nres_molec(4)*nres_molec(4)/2))
+       endif
        do i=1+itmp,nres_molec(4)-1+itmp
         do j=i+2,nres_molec(4)+itmp
         if ((itype(i,4).le.4).and.(itype(j,4).le.4)) then
@@ -2478,5 +2490,48 @@
       end subroutine print_detailed_timing
 #endif
 !-----------------------------------------------------------------------------
+      subroutine homology_partition
+      implicit none
+!      include 'DIMENSIONS'
+!#ifdef MPI
+!      include 'mpif.h'
+!#endif
+!      include 'COMMON.SBRIDGE'
+!      include 'COMMON.IOUNITS'
+!      include 'COMMON.SETUP'
+!      include 'COMMON.CONTROL'
+!      include 'COMMON.INTERACT'
+!      include 'COMMON.HOMOLOGY'
+!d      write(iout,*)"homology_partition: lim_odl=",lim_odl,
+!d     &   " lim_dih",lim_dih
+#ifdef MPI
+      if (me.eq.king .or. .not. out1file) write (iout,*) "MPI"
+      call int_bounds(lim_odl,link_start_homo,link_end_homo)
+      call int_bounds(lim_dih,idihconstr_start_homo, &
+       idihconstr_end_homo)
+      idihconstr_start_homo=idihconstr_start_homo+nnt-1+3
+      idihconstr_end_homo=idihconstr_end_homo+nnt-1+3
+      if (me.eq.king .or. .not. out1file)&
+       write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
+       ' absolute rank',MyRank,&
+       ' lim_odl',lim_odl,' link_start=',link_start_homo,&
+       ' link_end',link_end_homo,' lim_dih',lim_dih,&
+       ' idihconstr_start_homo',idihconstr_start_homo,&
+       ' idihconstr_end_homo',idihconstr_end_homo
+#else
+      write (iout,*) "Not MPI"
+      link_start_homo=1
+      link_end_homo=lim_odl
+      idihconstr_start_homo=nnt+3
+      idihconstr_end_homo=lim_dih+nnt-1+3
+      write (iout,*) &
+       ' lim_odl',lim_odl,' link_start=',link_start_homo, &
+       ' link_end',link_end_homo,' lim_dih',lim_dih,&
+       ' idihconstr_start_homo',idihconstr_start_homo,&
+       ' idihconstr_end_homo',idihconstr_end_homo
+#endif
+      return
+      end subroutine homology_partition
+
 !-----------------------------------------------------------------------------
       end module control