[gmx-users] install and mdrun problems

[Kunal Dutta]

Hello Sir,
I hope you are good and doing well.
With such settings, I would do the following steps
1.  Make up to date the system BIOS.
2.  Double Check the appropriate installation of GROMACS dependencies *viz.*,
MPI thread, Open MP threads, *etc. *
3.  Re-install gmx
4.  Re-install Ubuntu and gmx
5.  Sudo apt-get update
6.  gmx info

Just for example, please find a link for MD-Certified systems/engines
up to 1000
ns/ day <https://www.exxactcorp.com/Molecular-Dynamics-Solutions> for
personal/multi-user environments.
I hope it helps.

Sincerely,
Kunal

[Kunal_lifesc at mail.vidyasagar.ac.in]


On Mon, 2 Mar 2020 at 22:07, Bogdanov, Vladimir <bogdanov.7 at osu.edu> wrote:

> Hi Kunal,
>
> Asus TUF X299 Mark2, Intel I7-7820x, Nvidia Titan Xp, Crucial Ballistix
> Sport LT 2666 MHz 128GB, Samsung 970 EVO 500GB NVMe PCIe M.2, Samsung SSD
> 860 EVO 2TB SATA III, Corsair Hydro Series H100i v2 AIO Liquid CPU Cooler.
>
> It looks like the reason of my PC shut down is lying in the Bios settings,
> but I don't know the version of BIOS, I can look it later, if you need.
> ------------------------------
> *From:* gromacs.org_gmx-users-bounces at maillist.sys.kth.se <
> gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Kunal
> Dutta <mamapcr at gmail.com>
> *Sent:* Monday, March 2, 2020 8:56 AM
> *To:* gmx-users at gromacs.org <gmx-users at gromacs.org>
> *Cc:* gromacs.org_gmx-users at maillist.sys.kth.se <
> gromacs.org_gmx-users at maillist.sys.kth.se>
> *Subject:* Re: [gmx-users] install and mdrun problems
>
> Hello Sir,
> May I know the detailed configuration of your system.
> Sincerely,
> Kunal
>
>
>
>
> On Mon, 2 Mar 2020 at 09:08, Bogdanov, Vladimir <bogdanov.7 at osu.edu>
> wrote:
>
> > Hi all,
> >
> > I installed Gromacs2020 on ubuntu18.04 (nvidia-smi 440.59, CUDA 10.2),
> but
> > when I did make check, my PC turned off. I also tried to install
> > Gromacs2018.2, Gromacs2018.6 and I have got the same problem. When I
> tried
> > to do mdrun, my PC also shut down. I also tried the following
> combination:
> > nvidia-smi 440.59, CUDA 9.2.
> >
> > Any ideas would be helpful.
> >
> > Thanks,
> > Vlad
> > --
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