Re: [AMBER] maximum number of atoms

From: case <>
Date: Mon, 24 Jan 2011 08:24:08 -0500

On Thu, Jan 20, 2011, Marc-André Dubois wrote:

> Here is my file... I run several tests and the seg fault seems to
> appears only after the sqm run....

I can't reproduce the problem. This molecule is really too big to get bcc
charges the usual way, and (as noted before) should be divided into fragments.

That said, sqm seems to be fine. You might change grms_tol to 0.05 in,
and I added ntpr=1 just to get more details. Here are relevant results:

xmin 33 -723.6115 kcal/mol 0.0817 kcal/(mol*A)
xmin 34 -723.6324 kcal/mol 0.0597 kcal/(mol*A)
xmin 34 -723.6469 kcal/mol 0.0350 kcal/(mol*A)
  ... geometry converged !

 Heat of formation = -723.64693256 kcal/mol ( -31.37968573 eV)
 Total SCF energy = -395539.60342566 kcal/mol ( -17151.88428193 eV)
 Electronic energy = -6996378.96822561 kcal/mol ( -303385.75812955 eV)
 Core-core repulsion = 6600839.36479995 kcal/mol ( 286233.87384762 eV)

I don't see any evidence for a seg fault. Your statement that "the seg fault
seems to appear (!?!) only after the sqm run..." makes me think that maybe you
are not seeing problems with sqm either. But without knowing details, it's
hard to be of much help.


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Received on Mon Jan 24 2011 - 05:30:05 PST
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