Bug #5
gmx benchmark not running missing atom types
Description
i checked if r1 compiles, after that i want to run gmxbench 3.0
d.villin and
d.lzm] > grompp -f pme.mdp
mdrun
Back Off! I just backed up md.log to ./#md.log.2#
Reading file topol.tpr, VERSION 3.3_rc1 (single precision)
-------------------------------------------------------
Program mdrun, VERSION 3.3_rc1
Source code file: qmmm.c, line: 292
Fatal error:
atomtype MNH3 does not exist in ffG43a2!
also with d.dppc and d.poly it doesnt work
Back Off! I just backed up md.log to ./#md.log.1#
Reading file topol.tpr, VERSION 3.3_rc1 (single precision)
-------------------------------------------------------
Program mdrun, VERSION 3.3_rc1
Source code file: qmmm.c, line: 292
Fatal error:
atomtype LC3N does not exist in ffG43a2!
I guess wrong choice of force field, perhaps gmxbench 3.0 suite is not working
with new release candidate.
History
#1 Updated by Erik Lindahl over 14 years ago
Hi Florian,
Nope, this is a real bug :-) We merged in some QM-MM code in the last minute that we thought wouldn't
be called, but apparently we were wrong.
#2 Updated by Erik Lindahl over 14 years ago
The QM-MM routine has been disabled in the updated RC1, but the bug still needs to be solved for the
QM-MM to work.
#3 Updated by David van der Spoel over 14 years ago
I assume this means a grompp error?
In that case I can not reproduce it, please be more specific.
#4 Updated by David van der Spoel over 14 years ago
Hi,
sorry about my previous comment, this bug is also fixed in CVS for 3.3 and 4.0 now.
#5 Updated by toper sde over 12 years ago
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#6 Updated by toper sde over 12 years ago
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#11 Updated by toper sde over 12 years ago
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#13 Updated by toper sde over 12 years ago
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#15 Updated by Erik Lindahl over 12 years ago
The content of attachment 204 has been deleted by
Erik Lindahl <lindahl@sbc.su.se>
who provided the following reason:
spam
The token used to delete this attachment was generated at 2007-06-25 13:05:49 CET.
#16 Updated by Erik Lindahl over 12 years ago
The content of attachment 213 has been deleted by
Erik Lindahl <lindahl@sbc.su.se>
without providing any reason.
The token used to delete this attachment was generated at 2007-06-25 13:10:16 CET.
#17 Updated by Erik Lindahl over 12 years ago
The content of attachment 205 has been deleted by
Erik Lindahl <lindahl@sbc.su.se>
without providing any reason.
The token used to delete this attachment was generated at 2007-06-25 13:10:26 CET.
#18 Updated by Erik Lindahl over 12 years ago
The content of attachment 212 has been deleted by
Erik Lindahl <lindahl@sbc.su.se>
without providing any reason.
The token used to delete this attachment was generated at 2007-06-25 13:10:39 CET.
#19 Updated by Erik Lindahl over 12 years ago
The content of attachment 211 has been deleted by
Erik Lindahl <lindahl@sbc.su.se>
without providing any reason.
The token used to delete this attachment was generated at 2007-06-25 13:10:50 CET.
#20 Updated by Erik Lindahl over 12 years ago
The content of attachment 210 has been deleted by
Erik Lindahl <lindahl@sbc.su.se>
without providing any reason.
The token used to delete this attachment was generated at 2007-06-25 13:11:04 CET.
#21 Updated by Erik Lindahl over 12 years ago
The content of attachment 209 has been deleted by
Erik Lindahl <lindahl@sbc.su.se>
without providing any reason.
The token used to delete this attachment was generated at 2007-06-25 13:11:14 CET.
#22 Updated by Erik Lindahl over 12 years ago
The content of attachment 208 has been deleted by
Erik Lindahl <lindahl@sbc.su.se>
without providing any reason.
The token used to delete this attachment was generated at 2007-06-25 13:11:23 CET.
#23 Updated by Erik Lindahl over 12 years ago
The content of attachment 207 has been deleted by
Erik Lindahl <lindahl@sbc.su.se>
without providing any reason.
The token used to delete this attachment was generated at 2007-06-25 13:11:33 CET.
#24 Updated by Erik Lindahl over 12 years ago
The content of attachment 206 has been deleted by
Erik Lindahl <lindahl@sbc.su.se>
without providing any reason.
The token used to delete this attachment was generated at 2007-06-25 13:11:52 CET.