[gmx-users] Performance

[Mark Abraham]

Hi,

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Mark

On Wed, Mar 28, 2018 at 6:16 PM Myunggi Yi <myunggi at pukyong.ac.kr> wrote:

> I am attaching the file.
>
> Thank you.
>
> Myunggi Yi
>
> On Wed, Mar 28, 2018 at 11:40 AM, Szilárd Páll <pall.szilard at gmail.com>
> wrote:
>
> > Again, please share the exact log files / description of inputs. What
> > does "bad performance" mean?
> > --
> > Szilárd
> >
> >
> > On Wed, Mar 28, 2018 at 5:31 PM, Myunggi Yi <myunggi at pukyong.ac.kr>
> wrote:
> > > Dear users,
> > >
> > > I have two questions.
> > >
> > >
> > > 1. I used to run typical simulations with the following command.
> > >
> > > gmx mdrun -deffnm md
> > >
> > > I had no problem.
> > >
> > >
> > > Now I am running a simulation with "Dry_Martini" FF with the following
> > > input.
> > >
> > >
> > > integrator               = sd
> > > tinit                    = 0.0
> > > dt                       = 0.040
> > > nsteps                   = 1000000
> > >
> > > nstlog                   = 5000
> > > nstenergy                = 5000
> > > nstxout-compressed       = 5000
> > > compressed-x-precision   = 100
> > >
> > > cutoff-scheme            = Verlet
> > > nstlist                  = 10
> > > ns_type                  = grid
> > > pbc                      = xyz
> > > verlet-buffer-tolerance  = 0.005
> > >
> > > epsilon_r                = 15
> > > coulombtype              = reaction-field
> > > rcoulomb                 = 1.1
> > > vdw_type                 = cutoff
> > > vdw-modifier             = Potential-shift-verlet
> > > rvdw                     = 1.1
> > >
> > > tc-grps                  = system
> > > tau_t                    = 4.0
> > > ref_t                    = 310
> > >
> > > ; Pressure coupling:
> > > Pcoupl                   = no
> > >
> > > ; GENERATE VELOCITIES FOR STARTUP RUN:
> > > gen_vel                  = yes
> > > gen_temp                 = 310
> > > gen_seed                 = 1521731368
> > >
> > >
> > >
> > > If I use the same command to submit the job.
> > > I got the following error. I don't know why.
> > >
> > > -------------------------------------------------------
> > > Program:     gmx mdrun, version 2018.1
> > > Source file: src/gromacs/taskassignment/resourcedivision.cpp (line 224)
> > >
> > > Fatal error:
> > > When using GPUs, setting the number of OpenMP threads without
> specifying
> > the
> > > number of ranks can lead to conflicting demands. Please specify the
> > number
> > > of
> > > thread-MPI ranks as well (option -ntmpi).
> > >
> > > For more information and tips for troubleshooting, please check the
> > GROMACS
> > > website at http://www.gromacs.org/Documentation/Errors
> > > -------------------------------------------------------
> > >
> > >
> > > So I did run simulation with the following command.
> > >
> > >
> > > gmx mdrun -deffnm md -ntmpi 1
> > >
> > >
> > > Now the performance is extremely bad.
> > > Since yesterday, the log file still reporting the first step's energy.
> > >
> > > 2. This is the second question. Why?
> > >
> > > Can anyone help?
> > >
> > >
> > > Myunggi Yi
> > > --
> > > Gromacs Users mailing list
> > >
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