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Fixed geomout.F
[unres.git]
/
source
/
unres
/
src_MD
/
initialize_p.F
diff --git
a/source/unres/src_MD/initialize_p.F
b/source/unres/src_MD/initialize_p.F
index
a99edfc
..
a7ee3b7
100644
(file)
--- a/
source/unres/src_MD/initialize_p.F
+++ b/
source/unres/src_MD/initialize_p.F
@@
-565,9
+565,9
@@
C Partition local interactions
iphi_end=iturn3_end+2
iturn3_start=iturn3_start-1
iturn3_end=iturn3_end-1
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-2,itau_start,itau_end)
+ itau_start=itau_start+2
+ itau_end=itau_end+2
call int_bounds(nres-3,iphi1_start,iphi1_end)
iphi1_start=iphi1_start+3
iphi1_end=iphi1_end+3
call int_bounds(nres-3,iphi1_start,iphi1_end)
iphi1_start=iphi1_start+3
iphi1_end=iphi1_end+3
@@
-1094,7
+1094,7
@@
c write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
idihconstr_end=ndih_constr
iphid_start=iphi_start
iphid_end=iphi_end-1
idihconstr_end=ndih_constr
iphid_start=iphi_start
iphid_end=iphi_end-1
- itau_start=4
+ itau_start=3
itau_end=nres
ibond_start=2
ibond_end=nres-1
itau_end=nres
ibond_start=2
ibond_end=nres-1
@@
-1377,6
+1377,7
@@
c------------------------------------------------------------------------------
include 'COMMON.IOUNITS'
include 'COMMON.SETUP'
include 'COMMON.CONTROL'
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)
#ifdef MPI
call int_bounds(nhpb,link_start,link_end)
if (.not. out1file)
@@
-1388,5
+1389,6
@@
c------------------------------------------------------------------------------
link_start=1
link_end=nhpb
#endif
link_start=1
link_end=nhpb
#endif
+c write(2,*)"hpb_partition: link_start=",nhpb," link_end=",link_end
return
end
return
end