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=7db117dffc2a2839a175465ae8c4310d2163f895;hpb=f6eb5c2d70287339a62fc51fadfbce56be74c40a;p=unres.git

diff --git a/source/unres/src_MD/initialize_p.F b/source/unres/src_MD/initialize_p.F
index 7db117d..565ccaf 100644
--- a/source/unres/src_MD/initialize_p.F
+++ b/source/unres/src_MD/initialize_p.F
@@ -292,11 +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),
@@ -345,6 +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.
@@ -1116,15 +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.
@@ -1206,15 +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)
@@ -1266,7 +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
@@ -1375,6 +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) 
@@ -1386,5 +1389,6 @@ c------------------------------------------------------------------------------
       link_start=1
       link_end=nhpb
 #endif
+c      write(2,*)"hpb_partition: link_start=",nhpb," link_end=",link_end
       return
       end