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 <[EMAIL PROTECTED]>:
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.
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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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.
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
_______________________________________________
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