Josiah Zayner wrote:
-Original Message-
From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED]
On Behalf Of David van der Spoel
Sent: Sunday, June 24, 2007 4:18 AM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Energy minimization problem with Double precision
andmpi
Josiah
> -Original Message-
> From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED]
> On Behalf Of David van der Spoel
> Sent: Sunday, June 24, 2007 4:18 AM
> To: Discussion list for GROMACS users
> Subject: Re: [gmx-users] Energy minimization problem with Double precision
> andmpi
>
> Josiah Zayne
Josiah Zayner wrote:
-Original Message-
From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED]
On Behalf Of David van der Spoel
Sent: Saturday, June 23, 2007 4:36 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Energy minimization problem with Double precision
andmpi
Josiah
om: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED]
> On Behalf Of Josiah Zayner
> Sent: Saturday, June 23, 2007 1:05 PM
> To: gmx-users@gromacs.org
> Subject: [gmx-users] Energy minimization problem with Double precision and
> mpi
>
> Each time I try to run mdrun with double precisi
urday, June 23, 2007 1:05 PM
To: gmx-users@gromacs.org
Subject: [gmx-users] Energy minimization problem with Double precision and
mpi
Each time I try to run mdrun with double precision and more than one node, I
always receive some atom with infinite Fmax, no matter what I do, Always on
Step=0
I managed to install mdrun_d from CVS and the problem is fixed
-Original Message-
From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED]
On Behalf Of Josiah Zayner
Sent: Saturday, June 23, 2007 1:05 PM
To: gmx-users@gromacs.org
Subject: [gmx-users] Energy minimization problem with Double
Each time I try to run mdrun with double precision and more than one node, I
always receive some atom with infinite Fmax, no matter what I do, Always on
Step=0. The strangest thing is that it still attempts the minimization but
the values never change except for Dmax in a steepest descent. If I cha
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