[gmx-users] mdrun error

[David van der Spoel]

Mahnam wrote:
> 
> In God We Trust
> Hi Dr Biswas
> Thank you for your guids.Excuse me for many question. I am using a 
> serial version of CPMD. I made cpmdmpi script and corrected the path of 
> cpmd.x ( /root/CPMD-3.11.1/SOURCE/cpmd.x  CPMD_inp.run.),but when I run 
> rgmx script , mdrun says:
>  
>  GROMACS awaits QM-result for present step ==========
> /root/CPMD-3.11.1/SOURCE/cpmd.x: error while loading shared libraries: 
> libsvml.so: cannot open shared object file: No such file or directory
>  
>  
Locate this file libsvml.so on your machine and make sure it is the path 
for the linker (edit /etc/ld.so.conf and run ldconfig).

You probably want to install the CPMD package somewhere more logical 
like /usr/local



> I attached my cpmdmpi to this mail .Would appreciate if you got any more 
> ideas what went wrong.
> Thank you very much in advance for your kindness and your reply.
> Sincerely yours
> Karim Mahnam
> Institute of  Biochemistry  and  Biophysics (IBB)
> Tehran University
> P.O.box 13145-1384
> Tehran
> Iran
> http://www.ibb.ut.ac.ir/
> 
> 
> ------------------------------------------------------------------------
> 
> #! /bin/sh
> /root/CPMD-3.11.1/SOURCE/cpmd.x CPMD_inp.run
> 
> 
> ------------------------------------------------------------------------
> 
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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://folding.bmc.uu.se
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