[gmx-developers] different energies with different compilers in implicit solvent

[Per Larsson]

Hi!

As Berk says, there is still an open bug in the GB-code, and I do not know whether it affects single or double precision or both.
All my test-systems run fine with single precision on OS X, but other people see platform dependent errors on other machines.
I am currently busy compiling my thesis, so I have very little time for this currently, but will try and look at it as soon as possible.

Thanks
/Per 

15 mar 2010 kl. 11.59 skrev Servaas Michielssens:

> Hi,
> 
> Ok, do you have more info on this bug? 
> And does it also affect the single precission code ? 
> (as I understood from Per Larsson the single precision code was tested and worked fine, although maybe this statement is outdated now...).
> 
> kind regards,
> 
> 
> Servaas
> 
> Hi,
> 
> There is still a bug in the GB code.
> For now we'll assume that is the issue.
> 
> I fixed the upstring issue, the others will all fix at once before we
> release a beta.
> 
> Berk
> 
> Servaas Michielssens wrote:
>> Hi,
>> 
>> I noticed a problem with the implicit solvent model but I am not
>> sure if it is related to the compiler issues that were
>> previously discussed on the list. I get different energies with
>> different compilers. I  use a git version I pulled yesterday.
>> I get an energy that looks correct with (-299.814087kj/mol):
>> gcc version 4.3.2 (on ubuntu)
>> icc Version 11.1 (SUSE)
>> But different energies with(-583.496033kj/mol):
>> gcc version 3.4.6 (SUSE)
>> gcc version 4.1.2 (SUSE)
>> With all of them I compile using single precision and without any MPI options (./configure --without-x).
>> If needed you can always send me an email to provide you with my input files, I failed to attach them in a mail to the list.
>> It should be noted that in vacuum I get the same energies with all compilers.
>> 
>> These are the warnings
>> I get with gcc version 3.4.6  (no warnings with icc compiler, or gcc version 4.3.2)
>> checkpoint.c: In function �read_checkpoint_simulation_part�:
>> checkpoint.c:1932: warning: implicit declaration of function �upstring�
>> statutil.c: In function �parse_common_args�:
>> statutil.c:254: warning: �i� may be used uninitialized in this function
>> statutil.c:255: warning: �select� may be used uninitialized in this function
>> genborn.c: In function �table_log�:
>> genborn.c:183: warning: dereferencing type-punned pointer will break
>> strict-aliasing rules
>> pppm.c: In function �convolution�:
>> pppm.c:389: warning: dereferencing type-punned pointer will break
>> strict-aliasing rules
>> pme.c: In function �solve_pme�:
>> pme.c:1015: warning: dereferencing type-punned pointer will break
>> strict-aliasing rules
>> 
>> kind
>> regards,
>> 
>> servaas
>> 
> 
> 
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