Hi All,
There are bugs in sander-7 (which migrated there from sander-6)
when program tries to read BINARY restart file with BOX
parameters. One needs to fix two subroutines.
1) getcor.f
One needs to change
++++++++++++++++++++++++++++++++++++
c
c READ(lun,end=1020,err=1020) a,b,c,alpha,beta,gamma
do 102 i=1,6
ifld(i)=3
fvar(i)=0.0d0
102 continue
ifld(7)=0
ihol(1)=0
call rfree(ifld,ihol,ivar,fvar,lun,6)
if((fvar(4).ne.0).or.(fvar(5).ne.0).or.(fvar(6).ne.0))
then
alpha=fvar(4)
beta=fvar(5)
gamma=fvar(6)
else
c -- defaults:
alpha=90.0d0
beta=90.0d0
gamma=90.0d0
endif
a=fvar(1)
b=fvar(2)
c=fvar(3)
box(1) = a
box(2) = b
box(3) = c
++++++++++++++++++++++++++++++++++++
into:
++++++++++++++++++++++++++++++++++++
c
READ(lun,end=1020,err=1020) a,b,c,alpha,beta,gamma
c do 102 i=1,6
c ifld(i)=3
c fvar(i)=0.0d0
c 102 continue
c ifld(7)=0
c ihol(1)=0
c call rfree(ifld,ihol,ivar,fvar,lun,6)
c if((fvar(4).ne.0).or.(fvar(5).ne.0).or.(fvar(6).ne.0)) then
c alpha=fvar(4)
c beta=fvar(5)
c gamma=fvar(6)
c else
c -- defaults:
c alpha=90.0d0
c beta=90.0d0
c gamma=90.0d0
c endif
c a=fvar(1)
c b=fvar(2)
c c=fvar(3)
box(1) = a
box(2) = b
box(3) = c
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++
2) Subroutine peek_ewald_inpcrd in file ew_setup.f
One possible solution is
a) to add
++++++++++++++++++++++++++
#include "md.h"
integer ITITL(20)
++++++++++++++++++++++++++
at the top of the subroutine; and
b)to modify
+++++++++++++++++++++++++++++++++++++++
call amopen(9,inpcrd,'O','F','R')
read(9,'(a)') line
c
read(9,'(a)') line
if( line(6:6).eq.' ' ) then ! this is an old, i5 file
READ(line,'(i5,e15.7)') NATOM,TT
else ! assume a new, i6 file
READ(line,'(i6,e15.7)') NATOM,TT
end if
c
if ( natom .le. 2 )then
write(6,*)'peek_ewald_inpcrd: ',
$ ' Cannot Deduce box info from inpcrd. Too few atoms'
return
endif
ic = 0
do i = 1,9999999
read(9,9028,end=81)x1,x2,x3,x4,x5,x6
ic = ic+1
enddo
+++++++++++++++++++++++++++++++++++++
into
+++++++++++++++++++++++++++++++++++++
IF (NTX.EQ.1 .OR. NTX.EQ.5 .OR. NTX.EQ.7 .OR. NTX.EQ.9)
then
call amopen(9,inpcrd,'O','F','R')
read(9,'(a)') line
c
read(9,'(a)') line
if( line(6:6).eq.' ' ) then ! this is an old, i5 file
READ(line,'(i5,e15.7)') NATOM,TT
else ! assume a new, i6 file
READ(line,'(i6,e15.7)') NATOM,TT
end if
c
if ( natom .le. 2 )then
write(6,*)'peek_ewald_inpcrd: ',
$ ' Cannot Deduce box info from inpcrd. Too few
atoms'
return
endif
ic = 0
do i = 1,9999999
read(9,9028,end=81)x1,x2,x3,x4,x5,x6
ic = ic+1
enddo
else ! Unformatted input
call amopen(9,inpcrd,'O','U','R')
read(9) ititl
read(9) natom
if ( natom .le. 2 )then
write(6,*)'peek_ewald_inpcrd: ',
$ ' Cannot Deduce box info from inpcrd. Too few atoms'
return
endif
ic = natom/2 + mod(natom,2) + 1
do i = 1,9999999
read(9,end=81)x1,x2,x3,x4,x5,x6
enddo
endif
++++++++++++++++++++++++++++++++++
Dr. V Vasilyev
ANU, Canberra
Received on Tue Oct 15 2002 - 19:58:54 PDT
