[gmx-users] Double precision test failure

[David van der Spoel]

Chris Snook wrote:
> 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 ""'
> 
you should in sh or bash type
  . GMXRC

the important question is whether the gromacs commands are in your 
search path. this is best test by typing
grompp -h
or
luck

If they are there then something else is wrong in the test set. Please 
check the grompp.out files in the subdirectories.

> 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
>> _______________________________________________
>> gmx-users mailing list    gmx-users at gromacs.org
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>>
>>
> 
> 
> _______________________________________________
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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