X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Finitialize_p.F;h=565ccaf0bfef32d8fc44bb2ecb11eda6a3e675bc;hb=34d3ad3987785642be58fb2f26557d3314215577;hp=a055c1d1f5b21a70e3cdb909af44336460f04af3;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git

diff --git a/source/unres/src_MD/initialize_p.F b/source/unres/src_MD/initialize_p.F
index a055c1d..565ccaf 100644
--- a/source/unres/src_MD/initialize_p.F
+++ b/source/unres/src_MD/initialize_p.F
@@ -81,7 +81,9 @@ C
       igeom=  8
       intin=  9
       ithep= 11
+      ithep_pdb=51
       irotam=12
+      irotam_pdb=52
       itorp= 13
       itordp= 23
       ielep= 14
@@ -290,11 +292,11 @@ c---------------------------------------------------------------------------
       include 'COMMON.IOUNITS'
       include 'COMMON.DERIV'
       include 'COMMON.CONTACTS'
-      common /przechowalnia/ iturn3_start_all(0:MaxProcs),
-     & iturn3_end_all(0:MaxProcs),iturn4_start_all(0:MaxProcs),
-     & iturn4_end_all(0:MaxProcs),iatel_s_all(0:MaxProcs),
-     & iatel_e_all(0:MaxProcs),ielstart_all(maxres,0:MaxProcs-1),
-     & ielend_all(maxres,0:MaxProcs-1),
+      common /przechowalnia/ iturn3_start_all(0:max_fg_procs),
+     & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs),
+     & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs),
+     &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1),
+     & ielend_all(maxres,0:max_fg_procs-1),
      & ntask_cont_from_all(0:max_fg_procs-1),
      & itask_cont_from_all(0:max_fg_procs-1,0:max_fg_procs-1),
      & ntask_cont_to_all(0:max_fg_procs-1),
@@ -343,6 +345,7 @@ cd    write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
 cd   &   (ihpb(i),jhpb(i),i=1,nss)
       do i=nnt,nct-1
         scheck=.false.
+        if (dyn_ss) goto 10
         do ii=1,nss
           if (ihpb(ii).eq.i+nres) then
             scheck=.true.
@@ -562,6 +565,9 @@ C Partition local interactions
       iphi_end=iturn3_end+2
       iturn3_start=iturn3_start-1
       iturn3_end=iturn3_end-1
+      call int_bounds(nres-3,itau_start,itau_end) 
+      itau_start=itau_start+3
+      itau_end=itau_end+3
       call int_bounds(nres-3,iphi1_start,iphi1_end)
       iphi1_start=iphi1_start+3
       iphi1_end=iphi1_end+3
@@ -1088,6 +1094,8 @@ c        write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
       idihconstr_end=ndih_constr
       iphid_start=iphi_start
       iphid_end=iphi_end-1
+      itau_start=4
+      itau_end=nres
       ibond_start=2
       ibond_end=nres-1
       ibondp_start=nnt+1
@@ -1109,15 +1117,16 @@ c---------------------------------------------------------------------------
       include "COMMON.INTERACT"
       include "COMMON.SETUP"
       include "COMMON.IOUNITS"
-      integer ii,jj,itask(4),ntask_cont_to,itask_cont_to(0:MaxProcs-1)
+      integer ii,jj,itask(4),
+     & ntask_cont_to,itask_cont_to(0:max_fg_procs-1)
       logical flag
       integer iturn3_start_all,iturn3_end_all,iturn4_start_all,
      & iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
-      common /przechowalnia/ iturn3_start_all(0:MaxProcs),
-     & iturn3_end_all(0:MaxProcs),iturn4_start_all(0:MaxProcs),
-     & iturn4_end_all(0:MaxProcs),iatel_s_all(0:MaxProcs),
-     & iatel_e_all(0:MaxProcs),ielstart_all(maxres,0:MaxProcs-1),
-     & ielend_all(maxres,0:MaxProcs-1)
+      common /przechowalnia/ iturn3_start_all(0:max_fg_procs),
+     & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs),
+     & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs),
+     &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1),
+     & ielend_all(maxres,0:max_fg_procs-1)
       integer iproc,isent,k,l
 c Determines whether to send interaction ii,jj to other processors; a given
 c interaction can be sent to at most 2 processors.
@@ -1199,15 +1208,15 @@ c---------------------------------------------------------------------------
       include "COMMON.SETUP"
       include "COMMON.IOUNITS"
       integer ii,jj,itask(2),ntask_cont_from,
-     & itask_cont_from(0:MaxProcs-1)
+     & itask_cont_from(0:max_fg_procs-1)
       logical flag
       integer iturn3_start_all,iturn3_end_all,iturn4_start_all,
      & iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
-      common /przechowalnia/ iturn3_start_all(0:MaxProcs),
-     & iturn3_end_all(0:MaxProcs),iturn4_start_all(0:MaxProcs),
-     & iturn4_end_all(0:MaxProcs),iatel_s_all(0:MaxProcs),
-     & iatel_e_all(0:MaxProcs),ielstart_all(maxres,0:MaxProcs-1),
-     & ielend_all(maxres,0:MaxProcs-1)
+      common /przechowalnia/ iturn3_start_all(0:max_fg_procs),
+     & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs),
+     & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs),
+     &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1),
+     & ielend_all(maxres,0:max_fg_procs-1)
       integer iproc,k,l
       do iproc=fg_rank+1,nfgtasks-1
         do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
@@ -1259,7 +1268,7 @@ c---------------------------------------------------------------------------
       subroutine add_task(iproc,ntask_cont,itask_cont)
       implicit none
       include "DIMENSIONS"
-      integer iproc,ntask_cont,itask_cont(0:MaxProcs-1)
+      integer iproc,ntask_cont,itask_cont(0:max_fg_procs-1)
       integer ii
       do ii=1,ntask_cont
         if (itask_cont(ii).eq.iproc) return
@@ -1368,6 +1377,7 @@ c------------------------------------------------------------------------------
       include 'COMMON.IOUNITS'
       include 'COMMON.SETUP'
       include 'COMMON.CONTROL'
+c      write(2,*)"hpb_partition: nhpb=",nhpb
 #ifdef MPI
       call int_bounds(nhpb,link_start,link_end)
       if (.not. out1file) 
@@ -1379,5 +1389,6 @@ c------------------------------------------------------------------------------
       link_start=1
       link_end=nhpb
 #endif
+c      write(2,*)"hpb_partition: link_start=",nhpb," link_end=",link_end
       return
       end