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

2013-05-07 Thread Justin Lemkul
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-

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

2013-05-06 Thread Andrew DeYoung
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

Re: [gmx-users] mdrun-gpu error

2012-01-20 Thread Justin A. Lemkul
problem lies. Does normal mdrun work? >>> >> >>> >> Mark >>> >> >>> >> >>> >> Thanks >>> >> Sent from my BlackBerryŽ on Reliance Mobile, India's

Re: [gmx-users] mdrun-gpu error

2012-01-19 Thread aiswarya pawar
gt;> >> >>> >> On 19/01/2012 2:59 AM, aiswarya.pa...@gmail.com >><mailto:aiswarya.pawar@gmail.**com > wrote: >> >>> >> >> >>> >> Hi, >> >>> >> >> >>> >> Its

Re: [gmx-users] mdrun-gpu error

2012-01-19 Thread Justin A. Lemkul
;>> >> where >>> >> the problem lies. Does normal mdrun work? >>> >> >>> >> Mark >>> >> >>> >> >>> >> Thanks >>> >> Sent from my

Re: [gmx-users] mdrun-gpu error

2012-01-19 Thread aiswarya pawar
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

Re: [gmx-users] mdrun-gpu error

2012-01-19 Thread Szilárd Páll
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

Re: [gmx-users] mdrun-gpu error

2012-01-19 Thread aiswarya pawar
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

Re: [gmx-users] mdrun-gpu error

2012-01-19 Thread aiswarya pawar
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

Re: [gmx-users] mdrun-gpu error

2012-01-19 Thread Szilárd Páll
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

Re: [gmx-users] mdrun-gpu error

2012-01-19 Thread Mark Abraham
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

Re: [gmx-users] mdrun-gpu error

2012-01-19 Thread aiswarya pawar
> 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

Re: [gmx-users] mdrun-gpu error

2012-01-18 Thread Mark Abraham
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

Re: [gmx-users] mdrun-gpu error

2012-01-18 Thread aiswarya . pawar
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

Re: [gmx-users] mdrun-gpu error

2012-01-18 Thread Szilárd Páll
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

[gmx-users] mdrun-gpu error

2012-01-18 Thread aiswarya pawar
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.

Re: [gmx-users] mdrun-gpu error

2010-10-19 Thread Renato Freitas
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

RE: [gmx-users] mdrun-gpu error

2010-10-15 Thread Osmair Oliveira
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

Re: [gmx-users] mdrun-gpu error

2010-10-15 Thread 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 installed the gromacs-4.5.1 and it was running without > problems. Also I installed the GPU version of GROMACS

[gmx-users] mdrun-gpu error

2010-10-15 Thread Renato Freitas
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