Re: [gmx-users] mdrun-gpu error message on Gromacs 4.5.5

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

[gmx-users] mdrun-gpu error message on Gromacs 4.5.5

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:

Re: [gmx-users] mdrun-gpu

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

[gmx-users] mdrun-gpu

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

Re: [gmx-users] mdrun-gpu error

-users@gromacs.org mailto:gmx-users@gromacs.org mailto:gmx-users@gromacs.org mailto:gmx-users@gromacs.org__ Subject: Re: [gmx-users] mdrun-gpu error Hi, Most of those are just warnings, the only error I see

Re: [gmx-users] mdrun-gpu error

for GROMACS usersgmx-users@gromacs.org mailto:gmx-users@gromacs.org Reply-To: Discussion list for GROMACS usersgmx-users@gromacs.org 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

Re: [gmx-users] mdrun-gpu error

:59 To: Discussion list for GROMACS usersgmx-users@gromacs.org Reply-To: Discussion list for GROMACS users 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, probably an error in your script

Re: [gmx-users] mdrun-gpu error

-To: Discussion list for GROMACS users 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, probably an error in your script. Cheers, -- Szilárd On Wed, Jan 18, 2012 at 12:27 PM

Re: [gmx-users] mdrun-gpu error

-users@gromacs.org Reply-To: Discussion list for GROMACS users 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, probably an error in your script. Cheers, -- Szilárd On Wed

Re: [gmx-users] mdrun-gpu error

for GROMACS usersgmx-users@gromacs.org Reply-To: Discussion list for GROMACS users 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, probably an error in your script. Cheers

Re: [gmx-users] mdrun-gpu error

Jan 2012 14:47:59 To: Discussion list for GROMACS usersgmx-users@gromacs.org Reply-To: Discussion list for GROMACS users 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

Re: [gmx-users] mdrun-gpu error

To: Discussion list for GROMACS usersgmx-users@gromacs.org mailto:gmx-users@gromacs.org Reply-To: Discussion list for GROMACS users gmx-users@gromacs.org mailto:gmx-users@gromacs.org Subject: Re: [gmx-users] mdrun-gpu error Hi, Most of those are just warnings

Re: [gmx-users] mdrun-gpu error

To: Discussion list for GROMACS usersgmx-users@gromacs.org mailto:gmx-users@gromacs.org** Reply-To: Discussion list for GROMACS users gmx-users@gromacs.org mailto:gmx-users@gromacs.org** Subject: Re: [gmx-users] mdrun-gpu error Hi, Most

[gmx-users] mdrun-gpu error

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

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, 2012 at 12:27 PM, aiswarya pawar aiswarya.pa...@gmail.com wrote: Hi users, Am running mdrun on gpu . I receive an error such as=

Re: [gmx-users] mdrun-gpu error

for it! -Original Message- From: Szilárd Páll szilard.p...@cbr.su.se Sender: gmx-users-boun...@gromacs.org Date: Wed, 18 Jan 2012 14:47:59 To: Discussion list for GROMACS usersgmx-users@gromacs.org Reply-To: Discussion list for GROMACS users gmx-users@gromacs.org Subject: Re: [gmx-users] mdrun-gpu

Re: [gmx-users] mdrun-gpu error

: Wed, 18 Jan 2012 14:47:59 To: Discussion list for GROMACS usersgmx-users@gromacs.org Reply-To: Discussion list for GROMACS usersgmx-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, probably an error

[gmx-users] mdrun-gpu, fatal error: reading tpx file (topol.tpr) version 73 with version 71 program

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

Re: [gmx-users] mdrun-gpu, fatal error: reading tpx file (topol.tpr) version 73 with version 71 program

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

Re: [gmx-users] mdrun-gpu, fatal error: reading tpx file (topol.tpr) version 73 with version 71 program

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 jalem...@vt.edu wrote: H.Ghorbanfekr wrote: Hi , I'm using mdrun-gpu for testing gpubench demos. But I've got

Re: [gmx-users] mdrun-gpu

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 natsgar...@gmail.com wrote: Hello, I want to know if it is possible to use

[gmx-users] mdrun-gpu

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

Re: [gmx-users] ./mdrun-gpu fatal error

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 fatal error lin hen wrote: Thanks a lot for your reply

[gmx-users] ./mdrun-gpu fatal error

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

Re: [gmx-users] ./mdrun-gpu fatal error

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 Subject: Re: [gmx-users

RE: [gmx-users] ./mdrun-gpu fatal error

-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 .mdp file? Then how did you create your input .tpr file? This is the only way

Re: [gmx-users] ./mdrun-gpu fatal error

, 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 attached the log file, how to modify? You don't

Re: [gmx-users] mdrun-gpu error

Hi Roland, I did as you suggested and it worked fine! Thanks, Renato 2010/10/15 Roland Schulz rol...@utk.edu: 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 renato...@gmail.com

[gmx-users] mdrun-gpu error

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

Re: [gmx-users] mdrun-gpu error

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 renato...@gmail.com wrote: Hi there, I have installed the gromacs-4.5.1 and it was running without problems. Also I installed the GPU

RE: [gmx-users] mdrun-gpu error

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 installed the GPU version of GROMACS (gromacs