On 5/6/13 9:39 PM, Andrew DeYoung wrote:
Hi,
I am running mdrun-gpu on Gromacs 4.5.5 (with OpenMM). This is my first
time using a GPU. I get the following error message when attempting to run
mdrun-gpu with my .tpr file:
---
Program mdrun-
Hi,
I am running mdrun-gpu on Gromacs 4.5.5 (with OpenMM). This is my first
time using a GPU. I get the following error message when attempting to run
mdrun-gpu with my .tpr file:
---
Program mdrun-gpu, VERSION 4.5.5
Source code file:
/usr/lo
On 9/08/2012 3:47 PM, cuong nguyen wrote:
Dear Gromacs Users,
I am trying Gromacs/4.5.5-OpenMM on GPU with CUDA support.
when I run grompp-gpu to generate the .tpr file, it worked well:
grompp-gpu -f input_min.mdp -o min.tpr -c box1.g96
however, then I run mdrun-gpu "mdrun-gpu -s min -o min -c m
Dear Gromacs Users,
I am trying Gromacs/4.5.5-OpenMM on GPU with CUDA support.
when I run grompp-gpu to generate the .tpr file, it worked well:
grompp-gpu -f input_min.mdp -o min.tpr -c box1.g96
however, then I run mdrun-gpu "mdrun-gpu -s min -o min -c min.g96 -x min
-e min -g min", it was stopped
problem lies. Does normal mdrun work?
>>> >>
>>> >> Mark
>>> >>
>>> >>
>>> >> Thanks
>>> >> Sent from my BlackBerryŽ on Reliance Mobile, India's
gt;>
>> >>> >> On 19/01/2012 2:59 AM, aiswarya.pa...@gmail.com
>><mailto:aiswarya.pawar@gmail.**com > wrote:
>> >>> >>
>> >>> >> Hi,
>> >>> >>
>> >>> >> Its
;>> >> where
>>> >> the problem lies. Does normal mdrun work?
>>> >>
>>> >> Mark
>>> >>
>>> >>
>>> >> Thanks
>>> >> Sent from my
he running mode but gets hang there for long hours
> >>> >> which
> >>> >> generating any data in the output file. And am not able to figure
> out
> >>> >> the
> >>> >> error file_doc. Please anyone knows what's g
long hours
>>> >> which
>>> >> generating any data in the output file. And am not able to figure out
>>> >> the
>>> >> error file_doc. Please anyone knows what's going wrong.
>>> >>
>>> >>
>>> >> N
gt;>
>> >> No, but you should start trying to simplify what you're doing to see
>> where
>> >> the problem lies. Does normal mdrun work?
>> >>
>> >> Mark
>> >>
>> >>
>> >> Thanks
>> >> Se
gt; >>
> >> Thanks
> >> Sent from my BlackBerry® on Reliance Mobile, India's No. 1 Network. Go
> for
> >> it!
> >>
> >> -Original Message-
> >> From: Szilárd Páll
> >> Sender: gmx-users-boun...@gromacs.org
> >&g
bile, India's No. 1 Network. Go for
>> it!
>>
>> -Original Message-
>> From: Szilárd Páll
>> Sender: gmx-users-boun...@gromacs.org
>> Date: Wed, 18 Jan 2012 14:47:59
>> To: Discussion list for GROMACS users
>> Reply-To: Discussion list f
sion list for GROMACS users
<mailto:gmx-users@gromacs.org>
Reply-To: Discussion list for GROMACS users
<mailto:gmx-users@gromacs.org>
Subject: Re: [gmx-users] mdrun-gpu error
Hi,
Most of those are just warnings, the only error I see there comes from
the shell, probab
> Thanks
> Sent from my BlackBerry® on Reliance Mobile, India's No. 1 Network. Go for it!
>
> -Original Message-
> From: Szilárd Páll
> Sender: gmx-users-boun...@gromacs.org
> Date: Wed, 18 Jan 2012 14:47:59
> To: Discussion list for GROMACS users
>
> R
Jan 2012 14:47:59
To: Discussion list for GROMACS users
Reply-To: Discussion list for GROMACS users
Subject: Re: [gmx-users] mdrun-gpu error
Hi,
Most of those are just warnings, the only error I see there comes from
the shell, probably an error in your script.
Cheers,
--
Szilárd
On Wed, Jan 18
Go for it!
-Original Message-
From: Szilárd Páll
Sender: gmx-users-boun...@gromacs.org
Date: Wed, 18 Jan 2012 14:47:59
To: Discussion list for GROMACS users
Reply-To: Discussion list for GROMACS users
Subject: Re: [gmx-users] mdrun-gpu error
Hi,
Most of those are just warnings, the on
Hi,
Most of those are just warnings, the only error I see there comes from
the shell, probably an error in your script.
Cheers,
--
Szilárd
On Wed, Jan 18, 2012 at 12:27 PM, aiswarya pawar
wrote:
> Hi users,
>
> Am running mdrun on gpu . I receive an error such as=
>
> WARNING: This run will g
Hi users,
Am running mdrun on gpu . I receive an error such as=
WARNING: This run will generate roughly 38570 Mb of data
WARNING: OpenMM does not support leap-frog, will use velocity-verlet
integrator.
WARNING: OpenMM supports only Andersen thermostat with the
md/md-vv/md-vv-avek integrators.
I used the newest version of gromacs 4.5.4 (and not install beta gpu version
) so everything goes well.
thanks for your reply
On Sun, Aug 14, 2011 at 5:52 PM, Justin A. Lemkul wrote:
>
>
> H.Ghorbanfekr wrote:
>
>> Hi ,
>>
>> I'm using mdrun-gpu for testing gpubench demos.
>> But I've got this
H.Ghorbanfekr wrote:
Hi ,
I'm using mdrun-gpu for testing gpubench demos.
But I've got this error message:
Fatal error:
reading tpx file (topol.tpr) version 73 with version 71 program
I installed different version of gromacs 4.5 to 4.5.4 and
gpu-gromacs-beta 1, 2 versions.
But it still d
Hi ,
I'm using mdrun-gpu for testing gpubench demos.
But I've got this error message:
Fatal error:
reading tpx file (topol.tpr) version 73 with version 71 program
I installed different version of gromacs 4.5 to 4.5.4 and gpu-gromacs-beta
1, 2 versions.
But it still doesn't work. any idea on thi
Dear Natalia,
The current mdrun-gpu (which btw uses OpenMM) is capable to run a
single simulation, on a single node, using a single GPU only.
Cheers,
--
Szilárd
On Fri, Mar 4, 2011 at 6:28 PM, Nathalia Garces wrote:
> Hello,
> I want to know if it is possible to use "mdrun-gpu" with the comma
Hello,
I want to know if it is possible to use "mdrun-gpu" with the command
"-multi", meaning to use GPUs using paralell simulation.
When I used it (mdrun-gpu -multi 2 -replex 2 ), it appears me an error shown
bellow
* Fatal error:
This binary is compiled without MPI support, can not do multiple
si
no problem with Gromacs 4.0.5
> using ./mdrun-openmm.
>
> So is there any other way I could modify?
> Thanks,
>
> YY
>
>> Date: Fri, 5 Nov 2010 19:54:10 -0400
>> From: jalem...@vt.edu
>> To: gmx-users@gromacs.org
>> Subject: Re: [gmx-users] ./mdrun-gpu fata
hanks,
YY
> Date: Fri, 5 Nov 2010 19:54:10 -0400
> From: jalem...@vt.edu
> To: gmx-users@gromacs.org
> Subject: Re: [gmx-users] ./mdrun-gpu fatal error
>
>
>
> lin hen wrote:
> > Thanks a lot for your reply, I didn't have this .mdp file, and I
u
> To: gmx-users@gromacs.org
> Subject: Re: [gmx-users] ./mdrun-gpu fatal error
>
>
>
> lin hen wrote:
> > Thanks a lot for your reply, I didn't have this .mdp file, and I
> > attached the log file, how to modify?
> >
>
> You don't have an .
the code that was addressed. In any case, your compiler is not your problem.
You have an error in your input file, and the fatal error is very clear about this.
-Justin
Thanks,
yy
> Date: Fri, 5 Nov 2010 19:29:09 -0400
> From: jalem...@vt.edu
> To: gmx-users@gromacs.org
> S
lin hen wrote:
Hi,
I am new for gromacs, I am trying to run the mdrun-gpu executable:
the step to build the mdrun-gpu:
1. disable the shared libraries:
//disable shared libraries (can be problematic with MPI, Windows)
BUILD_SHARED_LIBS:BOOL=OFF
2. export LD_LIBRARY_PATH=/path to o
Hi,
I am new for gromacs, I am trying to run the mdrun-gpu executable:
the step to build the mdrun-gpu:
1. disable the shared libraries:
//disable shared libraries (can be problematic with MPI, Windows)
BUILD_SHARED_LIBS:BOOL=OFF
2. export LD_LIBRARY_PATH=/path to openmm2.0-Linux64/li
Hi Roland,
I did as you suggested and it worked fine!
Thanks,
Renato
2010/10/15 Roland Schulz :
> You should use the latest GROMACS version also for the GPU. Thus compile the
> 4.5.1 for the GPU and run this.
>
> On Fri, Oct 15, 2010 at 4:16 PM, Renato Freitas wrote:
>>
>> Hi there,
>> I have
ederal Institute of Espirito Santo
Brazil
> Date: Fri, 15 Oct 2010 17:16:00 -0300
> From: renato...@gmail.com
> To: gmx-users@gromacs.org
> Subject: [gmx-users] mdrun-gpu error
>
> Hi there,
> I have installed the gromacs-4.5.1 and it was running without
> problems. Also I instal
You should use the latest GROMACS version also for the GPU. Thus compile the
4.5.1 for the GPU and run this.
On Fri, Oct 15, 2010 at 4:16 PM, Renato Freitas wrote:
> Hi there,
> I have installed the gromacs-4.5.1 and it was running without
> problems. Also I installed the GPU version of GROMACS
Hi there,
I have installed the gromacs-4.5.1 and it was running without
problems. Also I installed the GPU version of GROMACS
(gromacs-4.5-GPU-beta2). I have a GTX 480, and the CUDA libraries and
NVIDIA driver are installed. Then I tried to run the test provided by
Alan with the mdrun-gpu and I got
33 matches
Mail list logo
