see where the energy
was changing)! I guess this means I should use the serial version for
meaningful binding energies. It also looks like it will be fixed for
version 4.5.6
Thank you again, I really appreciate your help.
Steve
> On 30/05/2012 9:42 PM, Stephen Cox wrote:
> > Hi Justin,
Hi Justin,
Thanks for getting back and posting the links.
> On 5/29/12 6:22 AM, Stephen Cox wrote:
> > Hi,
> >
> > I'm running a number of energy minimizations on a clathrate supercell
> and I get
> > quite significantly different values for the total energy d
Hi,
I'm running a number of energy minimizations on a clathrate supercell and I
get quite significantly different values for the total energy depending on
the number of mpi processes / number of threads I use. More specifically,
some numbers I get are:
#cores energy
1-2.4193640920269
h different compilers
(and different system sizes). It would be good if anybody familiar with the
source could take a look, or if anybody knows any compiler flags that would
prevent memory leak.
Thanks,
Steve
On 9 March 2012 13:32, Stephen Cox wrote:
>
>
> On 9 March 2012 13:03, g
all-atomic methane. This problem has
occurred for me on different architectures and with different compilers
(and different system sizes). It would be good if anybody familiar with the
source could take a look, or if anybody knows any compiler flags that would
prevent memory leak.
Thanks,
Steve
ls for NPT simulation when using
>-npme and -dd flags
> To: Discussion list for GROMACS users
> Message-ID: <4f59fab9.6010...@anu.edu.au>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> On 9/03/2012 9:43 PM, Stephen Cox wrote:
> > Dear users
Dear users,
I'm trying to run an isotropic NPT simulation on a cubic cell containing
TIP4P/ice water and methane. I'm using the Parrinello-Rahman barostat. I've
been playing around with the different decomposition flags of mdrun to get
better performance and scaling and have found that the standar
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