[gmx-users] "Range checking error" issue

[David van der Spoel]

Matteo Guglielmi wrote:
> Mark Abraham wrote:
>> Matteo Guglielmi wrote:
>>> I did what you suggest and even more, I decreased the timestep to 0.001
>>>
>>> Well the problem doesn't go away.
>>>
>>> I've been reading mails from this discussion list... I'm not the only
>>> who's experiencing this kind of problem (ci variable range error)...
>>> actually few gmx users suggest it comes only from parallel runs which
>>> is my case BTW.
>> I've seen it most often when equilibration hasn't happened properly,
>> but you'd think 1.5ns would be enough to avoid a crash.
>>
>>> I'm running parallel runs on different clusters... it's happening
>>> everywhere.
>> Do serial runs do it?
>>
>> Have you looked at your trajectory visually to see where things start
>> going wrong?
>>
>> Mark
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>>
> I did no try any serial run yet... trajectory looks fine... but log
> files might explain
> why parallel runs keep crashing.
> 
> Usually I run gromacs on a dual  Xeon 5140 cpus machine (2x2-cores) in
> double precision.
> 
> I did compile gromacs using the intel compilers - 9.1 series:
>  
> [matteo at lcbcpc02 ~]$ icc -V
> Intel(R) C Compiler for Intel(R) EM64T-based applications, Version
> 9.1    Build 20070320 Package ID: l_cc_c_9.1.049
> Copyright (C) 1985-2007 Intel Corporation.  All rights reserved.
> 
> [matteo at lcbcpc02 ~]$ icpc -V
> Intel(R) C++ Compiler for Intel(R) EM64T-based applications, Version
> 9.1    Build 20070320 Package ID: l_cc_c_9.1.049
> Copyright (C) 1985-2007 Intel Corporation.  All rights reserved.
> 
> [matteo at lcbcpc02 ~]$ ifort -V
> Intel(R) Fortran Compiler for Intel(R) EM64T-based applications, Version
> 9.1    Build 20070320 Package ID: l_fc_c_9.1.045
> Copyright (C) 1985-2007 Intel Corporation.  All rights reserved.
> 
an't post? Read http://www.gromacs.org/mailing_lists/users.php
try again with gcc in that case. if that gives the same behavior then 
please submit a bugzilla.

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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