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Makefiles for mpich2 and some corrections to Makefiles
[unres.git]
/
source
/
unres
/
src_CSA
/
initialize_p.F
diff --git
a/source/unres/src_CSA/initialize_p.F
b/source/unres/src_CSA/initialize_p.F
index
b3affab
..
d2d8f9a
100644
(file)
--- a/
source/unres/src_CSA/initialize_p.F
+++ b/
source/unres/src_CSA/initialize_p.F
@@
-565,6
+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-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
@@
-1091,6
+1094,8
@@
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_end=nres
ibond_start=2
ibond_end=nres-1
ibondp_start=nnt+1
ibond_start=2
ibond_end=nres-1
ibondp_start=nnt+1