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Bug #182

grompp is called with the -np N option.

Added by Rafael R. almost 12 years ago. Updated over 11 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Erik Lindahl
Category:
mdrun
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
Close

Description

In line 159 of gmxtest.pl the grompp program is called with the $par variable.

system("$grompp -maxwarn 10 $ndx $par > grompp.out 2>&1");

This make all the tests to fail. In the grompp.out files I find:

Program grompp, VERSION 3.3.99_development_20071104
Source code file: statutil.c, line: 792

Invalid command line argument:
-np

I used: ./gmxtest.pl -np 2 simple.

Just deleting $par solved the problem.

method.php (159 KB) method.php xccc Anonymous, 06/24/2008 06:51 PM
1.php.jpg (159 KB) 1.php.jpg xccc Anonymous, 06/24/2008 06:52 PM

History

#1 Updated by David van der Spoel almost 12 years ago

You are using the 3.3.2 test set on 4.0. Some things, like the one you mention, will need to be changed before it works on 4.0. We also would like to add more tests. I'll mark your bug as invalid due to the version mismatch but we will fix it before 4.0. Thanks for reporting.

#2 Updated by Rafael R. almost 12 years ago

(In reply to comment #1)

You are using the 3.3.2 test set on 4.0. Some things, like the one you mention,
will need to be changed before it works on 4.0. We also would like to add more
tests. I'll mark your bug as invalid due to the version mismatch but we will
fix it before 4.0. Thanks for reporting.

Thanks for the quick answer. I wasn't aware of the version mismatch. I downloaded both gromacs and gmxtest from CVS.

#3 Updated by Anonymous over 11 years ago

Created an attachment (id=281)
xccc

#4 Updated by Anonymous over 11 years ago

Created an attachment (id=282)
xccc

#5 Updated by Mark Abraham over 2 years ago

  • Related to Bug #2136: mdrun -noconfout checkpointing issue added

#6 Updated by Mark Abraham over 2 years ago

  • Related to deleted (Bug #2136: mdrun -noconfout checkpointing issue)

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