AMBER Archive (2008)

Subject: Re: AMBER: Inconsistent types (INTEGER(4)/REAL(8)) - Is it serious ?

From: Robert Duke (rduke_at_email.unc.edu)
Date: Wed Jul 02 2008 - 17:36:12 CDT

Yes - I suspect default integer size differences, and a difference in the
builds of mpi and amber too, and I would expect the potential for havoc (so
you have an mpi call that is expecting 8 byte integers, and you give it 4
byte integers...). But I don't know. I have seen wierd things before of
this sort, and they sourced from details about how the mpi libraries were
built.
Regards - Bob

----- Original Message -----
From: "Ross Walker" <ross_at_rosswalker.co.uk>
To: <amber_at_scripps.edu>
Sent: Wednesday, July 02, 2008 6:30 PM
Subject: RE: AMBER: Inconsistent types (INTEGER(4)/REAL(8)) - Is it serious
?

> Hi Arturas,
>
> I see nothing wrong with this code, it is definitely allocated as an
> integer
> in the first case and is being used in the bcast statement as
> mpi_integer -
> so my guess would be that your mpi installation was not compiled with the
> same compiler or compiler options as you are using to compile PMEMD. I.e.
> perhaps the mpi installation was somehow built with default 64 bit
> integers
> and amber is being build with 32 bit integers. This is just a guess
> though.
> I would check what "mpif90 -show" returns - does it return the same
> compiler
> as you are using for AMBER?
>
> Another option would be to edit the config.h file for pmemd and replace
> the
> fortran compiler with mpif90 and see if that helps - then at least it will
> use the same compiler as was used for mpi.
>
> I suspect that while you get an executable it will segfault as soon as you
> run it. Although it may just be the compiler spitting out random warnings
> for some reason. Run the test cases in parallel and see what happens.
>
> All the best
> Ross
>
>> -----Original Message-----
>> From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf
>> Of Arturas Ziemys
>> Sent: Wednesday, July 02, 2008 3:11 PM
>> To: amber_at_scripps.edu
>> Subject: AMBER: Inconsistent types (INTEGER(4)/REAL(8)) - Is it serious ?
>>
>> Hi,
>>
>> During compilation of Sander and PMED I've got warnings on basis of type
>> casting (like example below) of function arguments. Is it serious ?
>>
>> ============================================================
>> In file nmr_calls.f90:285
>>
>> call mpi_bcast(nmr_iwork, intreq, mpi_integer, &
>> 1
>> In file nmr_calls.f90:273
>>
>> call mpi_bcast(rwell, nmr_dat_dbl_cnt, mpi_double_precision, 0, &
>> 2
>> Warning (155): Inconsistent types (INTEGER(4)/REAL(8)) in actual
>> argument lists at (1) and (2)
>>
>> ============================================================
>>
>> Arturas
>>
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