[gmx-users] Gromacs can't run on AIX system!

[David]

On Thu, 2004-12-09 at 00:30 +0800, PeiQuan Chen wrote:
> Dear gmx-users，
> 	
> After commenting out the -lnsl options in the Makefile and make some modifation of the config.h, I have successfully build a gromacs pakages which can run in our compute node. But now I confront with mdrun crash when use this program to run a test.
Is this with PME?

You may need to recompile FTW with the right architecture flags. It has
different defaults then gromacs.

> 
> ----------------The following output----------------------------------------
> Wrote pdb files with previous and current coordinates
> 
> Back Off! I just backed up step0.pdb to ./#step0.pdb.1#
> Wrote pdb files with previous and current coordinates
> Warning: Only triclinic boxes with the first vector parallel to the x-axis and the second vector in the xy-plane are supported.
>          Box (3x3):
>             Box[    0]={        NaNQ,         NaNQ,         NaNQ}
>             Box[    1]={        NaNQ,         NaNQ,         NaNQ}
>             Box[    2]={        NaNQ,         NaNQ,         NaNQ}
>          Can not fix pbc.
> 
> Back Off! I just backed up step1.pdb to ./#step1.pdb.1#
> Wrote pdb files with previous and current coordinates
> Warning: Only triclinic boxes with the first vector parallel to the x-axis and the second vector in the xy-plane are supported.
>          Box (3x3):
>             Box[    0]={        NaNQ,         NaNQ,         NaNQ}
>             Box[    1]={        NaNQ,         NaNQ,         NaNQ}
>             Box[    2]={        NaNQ,         NaNQ,         NaNQ}
>          Can not fix pbc.
> ............................................................................
> 
> After check the gmx-mail list, Someone say that maybe this is something bugs with the Gromacs link with IBS MASS Library.
> Does anybody tell me how to resolve it?
> 
> 
> 
> Sincerely yours
> ----
> PeiQuan Chen
> _______________________________________________________________________________
> PeiQuan Chen, Ph.D Student, Department of Chemistry, Nankai University
> WeiJin Road 94, TianJin, 300071, P.R.China
> phone:	(86)2223494034(HOME) (86)23505264(LAB) Mobile Phone: (+86)13920675030
> pqchen at mail.nankai.edu.cn
> +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> 
> 
> 
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-- 
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://xray.bmc.uu.se/~spoel
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