I did some code checking versus auto-generated interfaces using ifort,
and found several bugs that need fixing. Most are probably not causing
problems, such as passing extra trailing arguments. But, the call to
recip_reg_dipole at the bottom is definitely messed up.
extra IFCAP arg:
pb_force.f(225): error #6784: The number of actual arguments cannot be
greater than the number of dummy arguments. [PB_ATMPART2]
call
pb_atmpart2(pbverbose,pbprint,natom,ibgwat,ienwat,ibgion,ienion, &
extra ACRD(1,1) arg:
pb_force.f(250): error #6784: The number of actual arguments cannot be
greater than the number of dummy arguments. [PB_SETGRD]
call pb_setgrd(pbverbose,pbprint,pbinit,ifcap,inatm,&
extra ACRD(1,1) arg:
pb_force.f(253): error #6784: The number of actual arguments cannot be
greater than the number of dummy arguments. [PB_SETGRD]
call pb_setgrd(pbverbose,pbprint,pbinit,ifcap,natom,&
Mismatched arg is IDECOMP, an integer:
relax_mat.f(1226): error #6633: The type of the actual argument differs
from the type of the dummy argument.
.false.,.false.,.false.,.false.,iin,.true.)
---------------------------------^
Subroutine CSAREAD has no arguments:
sander.f(393): error #6784: The number of actual arguments cannot be
greater than the number of dummy arguments. [CSAREAD]
if (iredir(9) > 0) call csaread(natom, x(lcrd))
------------------------------^
SHKH should be an integer array, but is seems to be an unused obsolete
argument.
ALso, SHKH and QSPATIAL are declared OPTIONAL, but it is called without
using a defined interface.
runmin.f(187): error #6633: The type of the actual argument differs from
the type of the dummy argument. [SHKH]
shkh,qspatial)
------------^
ew_force.f(213):
There is a missing argument FRACTION, after FRC. The other args are all
scrambled!
call recip_reg_dipole(numatoms,charge,eer,rec_vir, &
mlimit,volume,recip,frc, &
ew_coeff,maxexp,x(linddip),x(lfield), &
commsander_mytaskid,commsander_numtasks,forctime, &
iscsum,stack_time)
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Received on Sun Mar 29 2009 - 01:10:39 PDT
