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[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
0f6c732
..
18451d6
100644
(file)
--- a/
source/unres/src_MD/initialize_p.F
+++ b/
source/unres/src_MD/initialize_p.F
@@
-164,8
+164,12
@@
c call memmon_print_usage()
rr0(i)=0.0D0
a0thet(i)=0.0D0
do j=1,2
rr0(i)=0.0D0
a0thet(i)=0.0D0
do j=1,2
- athet(j,i)=0.0D0
- bthet(j,i)=0.0D0
+ do k=-1,1
+ do kk=-1,1
+ athet(j,i,k,kk)=0.0D0
+ bthet(j,i,k,kk)=0.0D0
+ enddo
+ enddo
enddo
do j=0,3
polthet(j,i)=0.0D0
enddo
do j=0,3
polthet(j,i)=0.0D0
@@
-345,6
+349,7
@@
cd write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
cd & (ihpb(i),jhpb(i),i=1,nss)
do i=nnt,nct-1
scheck=.false.
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.
do ii=1,nss
if (ihpb(ii).eq.i+nres) then
scheck=.true.
@@
-1376,6
+1381,7
@@
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)
@@
-1387,5
+1393,6
@@
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