[gmx-users] Eror: No parallel Ewald use PME instead!
mark.j.abraham at gmail.com
Wed Jun 4 14:05:42 CEST 2014
On Wed, Jun 4, 2014 at 12:42 PM, Ali Alizadeh <ali.alizadehmojarad at gmail.com
> Dear Mark,
> Thank you for your reply.
> When you do not change any parameters except one thing in mdp file(PME to
> ewald as the paper said that)and then your system converges, for me it means the problem is related to
> choosing the right method for calculation of the electrostatic potential energy. What's your point on it?
My point is that a flawed model physics, or a flawed system preparation,
can get lucky and run stably, or not. On the information given, there is no
reason to suppose that changing the kind of reciprocal-space approximation
is relevant. Last time I heard a report like this, the person had changed
various nonbonded settings "to make things run faster," and in so doing
produced a junk model physics.
> Mark wrote:
> What makes you think the PME algorithm, rather than your choices of
> settings for it (and twenty other things), is the problem?
> On Wed, Jun 4, 2014 at 7:57 AM, Ali Alizadeh <ali.alizadehmojarad at gmail.com <https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users>>
> >* Dear All users,
> >>* I have encounter this error:
> *>>* -------------
> *>* Fatal error:
> *>* No parallel Ewald. Use PME instead.
> *>* --------------
> *>>* I used 8 cores and gromacs 4.5.5, for doing my calculations. I should use
> *>* ewald method because
> *>>* my system can not converge using PME it heats up my system. Are there any
> *>* suggestions?
> *>>>>* --
> *>* Sincerely
> *>>* Ali Alizadeh
> *>* --*
> Ali Alizadeh
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