-users-boun...@maillist.sys.kth.se
On Behalf Of Paul bauer
Sent: Friday, March 6, 2020 1:02 PM
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] GMX 2020 - COMM Removal Issue
Hello,
we resolved some issues with COM removal in the latest release (please see the
patch notes for more details).
So
Lemkul
Sent: Friday, March 6, 2020 11:02 AM
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] GMX 2020 - COMM Removal Issue
On 3/6/20 10:00 AM, Daniel Kozuch wrote:
[Somehow my response got put in a different thread - hopefully this
works]
Justin,
Thanks for your reply. I agree that some COM
On Behalf Of Justin Lemkul
Sent: Friday, March 6, 2020 11:02 AM
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] GMX 2020 - COMM Removal Issue
On 3/6/20 10:00 AM, Daniel Kozuch wrote:
> [Somehow my response got put in a different thread - hopefully this
> works]
>
> Justin,
>
> Tha
oes a membrane system (no protein) also cause the same issue?
-Justin
> Best,
> Dan
>
> -Original Message-
> From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
> On Behalf Of
> Justin Lemkul
> Sent: Tuesday, March 3, 2020 3:02 PM
> To: gmx-us...@gromacs.
,
Dan
-Original Message-
From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
On Behalf Of Justin Lemkul
Sent: Tuesday, March 3, 2020 3:02 PM
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] GMX 2020 - COMM Removal Issue
On 3/2/20 9:53 PM, Daniel Kozuch wrote:
Hello,
I am
: Tuesday, March 3, 2020 3:02 PM
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] GMX 2020 - COMM Removal Issue
On 3/2/20 9:53 PM, Daniel Kozuch wrote:
> Hello,
>
> I am experimenting with GROMACS 2020. I have compiled the mpi threaded
> version and am using the new settings (GMX_
I agree, but this was a very short simulation (1 ns), so the size of the
drift (several nm) was unexpected. To test, I repeated the simulation with
GROMACS 2019.6 using all the same settings (but without the new
ones: GMX_GPU_DD_COMMS, GMX_GPU_PME_PP_COMMS,
GMX_FORCE_UPDATE_DEFAULT_GPU), and I
On 3/2/20 9:53 PM, Daniel Kozuch wrote:
Hello,
I am experimenting with GROMACS 2020. I have compiled the mpi threaded
version and am using the new settings
(GMX_GPU_DD_COMMS, GMX_GPU_PME_PP_COMMS, GMX_FORCE_UPDATE_DEFAULT_GPU) as
suggested on at the following link:
Hello,
I am experimenting with GROMACS 2020. I have compiled the mpi threaded
version and am using the new settings
(GMX_GPU_DD_COMMS, GMX_GPU_PME_PP_COMMS, GMX_FORCE_UPDATE_DEFAULT_GPU) as
suggested on at the following link:
