[gmx-users] Double precision test failure

[Berk Hess]

Ah, this could be the issue.
Depending on how you configure the double precision binaries
could have the same names as the single precision ones,
or they could have _d appended.

I guess the test scripts can not figure out what they should use,
but currently they apparently request the _d appended names.

Berk.

>From: Chris Snook <snookc at musc.edu>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>Subject: Re: [gmx-users] Double precision test failure
>Date: Fri, 30 Nov 2007 08:20:11 -0500
>
>The gromacs commands are in my search path as both the commands suggested 
>worked. The single precision tests worked but it was the double precision 
>tests that completely failed.
>
>All of the grompp.out files contain the single line error :
>
>sh: line 1: grompp_d: command not found
>
>Checking the bin directory, indeed there is no grompp_d binary. Was the Mac 
>OS X binaries only compiled for single precision?
>
>Chris
>
>David van der Spoel wrote:
>>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
>>>>>
>>>>>_______________________________________________
>>>>>gmx-users mailing list    gmx-users at gromacs.org
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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
>>>>http://www.gromacs.org/mailman/listinfo/gmx-users
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>>>>Please don't post (un)subscribe requests to the list. Use the
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>>>>
>>>>
>>>
>>>
>>>_______________________________________________
>>>gmx-users mailing list    gmx-users at gromacs.org
>>>http://www.gromacs.org/mailman/listinfo/gmx-users
>>>Please search the archive at http://www.gromacs.org/search before 
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>>
>>
>
>
>--
>*******************************************
>Chris F. Snook, Ph.D.
>X-ray Crystallography Core Manager
>Dept. of Biochemistry & Molecular Biology
>Medical University of South Carolina
>173 Ashley Avenue
>Charleston
>SC 29425
>USA
>
>Phone: 843-792-5848
>FAX:843-792-4322
>email: snookc at musc.edu
>*******************************************
>
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