[gmx-users] gromp error for gmxtest-4.0.4 and 3.3.3 on new gromacs-4.0.5 install

Mark Abraham Mark.Abraham at anu.edu.au
Mon Nov 30 02:25:10 CET 2009

Yirdaw, Robel Birru wrote:
> Dear gromacs users,
> I have been attempting to test my new gromacs installation of version
> 4.0.5. using gmxtest 4.0.4 but I keep getting the following error message:
> ERROR: Can not find grompp in your path.
> Please source GMXRC and try again.
> I have sourced the GMXRC file - doing luck_d at the prompt works.
> I am simply following the instructions on running the test sets given at:
> http://www.gromacs.org/index.php?title=Download_%26_Installation/Test-Set
> I get the same error no matter what option I use - for instance, according
> to the instructions if you do ./gmxtest.pl you should get usage info, but
> I get the same error.
> I searched the mailing lists but couldn't find anyone with a similar problem.
> *My installation had no problems - it's a double precision install on
> ubuntu 9.04 and a Pentium 4 desktop.
> *I have also tried gmxtest-3.3.3, but I get the same error
> *However, trying gmxtest-3.3.2 does not give the error. Instead, testing
> begins, 16 simple, 14 complex and 63 kernel tests pass but interrupts with
> the following error:
> Error not all 45 pdb2gmx tests have been done successfully
> Only 0 energies in the log file
> It looks to me like there are multiple issues here. So my question is
> really simple, how does one test a gromacs installation?  What I am doing
> is actually a rehearsal for testing on a cluster.

Frankly, the mentions of the test set on the web pages are misleading. 
gmxtest-4.0.4 doesn't serve its purpose. gmxtest-3.3.3 was useful for 
GROMACS 3-series installs, I expect, but almost nobody wants to be using 
GROMACS 3. I've done a bunch of improvements on the publicly-available 
git version 
but input is needed from people other than me before a useful test set 
can be released.


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