[gmx-users] Double precision test failure

[Chris Snook]

Yes,

The paths for GMXBIN, GMXLDLIB, GMXDATA and GMXMAN are correctly 
defined whether
I use sh or bash as the shell. I do get the following errors when I run 
GMXRC in
either shell:

../bin/GMXRC: line 35: return: can only `return' from a function or sourced
script
../bin/GMXRC: line 44: CSH:: command not found
../bin/GMXRC: /usr/local/gromacs/bin/GMXRC.csh: line 8: syntax error near
unexpected token `setenv'
../bin/GMXRC: /usr/local/gromacs/bin/GMXRC.csh: line 8: `if (!
$?LD_LIBRARY_PATH) setenv LD_LIBRARY_PATH ""'

Regards

Chris

Quoting David van der Spoel <spoel at xray.bmc.uu.se>:

> Chris Snook wrote:
>> I am trying to use gromacs on a Mac OS X 10.4.11 with an Intel 
>> 2.16GHz Core 2
>> Duo processor.
>>
>> I have downloaded and installed the v 3.3.2 binaries of gromacs for 
>> this OS and
>> run the test program. The single precision tests run OK. But the double
>> precision tests completely fail with the following output (partial):
>>
>> No topol.tpr file in angles1. grompp failed
>> FAILED. Check files in angles1
>> No topol.tpr file in angles125. grompp failed
>> FAILED. Check files in angles125
>> No topol.tpr file in bham. grompp failed
>> FAILED. Check files in bham
>> etc
>> No topol.tpr file in kernel334. grompp failed
>> FAILED. Check files in kernel334
>> 63 out of 63 kernel tests FAILED
>> readline() on closed filehandle PIPE at ./gmxtest.pl line 353.
>> etc
>>
>> I've checked the archives and the manual and haven't seen anything 
>> relevant to
>> this. Any help would be appreciated.
>
> did you source GMXRC?
>>
>> Regards
>>
>> Chris
>>
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>
>
> -- 
> David van der Spoel, Ph.D.
> Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
> Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
> spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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