density
&cntrl
imin=0,irest=1,ntx=5,
nstlim=1000000,dt=0.002,
ntc=2,ntf=2,
ntb=2, ntp=1, taup=1.0,
ntpr=1000, ntwx=1000,
ntt=3, gamma_ln=2.0,
temp0=300.0,
ntr=1, restraintmask=':1-106',
restraint_wt=2.0,
/
Calculation stopped at step 273000 in the output file, and the error
message showed up in the log file.
On Wed, Jun 19, 2013 at 5:23 PM, Scott Le Grand <varelse2005.gmail.com>wrote:
> Could you send the the input files?
>
>
>
> On Wed, Jun 19, 2013 at 1:34 PM, Hailin Huang <hailin.huang.my.liu.edu
> >wrote:
>
> > This happened using the following version of AmberTools and Amber.
> >
> > update_amber -v
> > Version is reported as <version>.<patches applied>
> >
> > AmberTools version 13.09
> > Amber version 12.18
> >
> >
> >
> >
> >
> >
> > On Wed, Jun 19, 2013 at 4:03 PM, Scott Le Grand <varelse2005.gmail.com
> > >wrote:
> >
> > > Apply all the patches first... There were specific NTP fixes in BugFix
> > > 18...
> > >
> > >
> > >
> > >
> > >
> > > On Wed, Jun 19, 2013 at 12:14 PM, Hailin Huang <
> hailin.huang.my.liu.edu
> > > >wrote:
> > >
> > > > Sorry I didn't make it clear, the problem with the shrinking cell is
> > > > solved. I got another error when I restarted the calculation, on a
> GTX
> > > 780.
> > > > The error is " cudaMemcpy GpuBuffer::Download failed unspecified
> launch
> > > > failure". Then I ran the same calculation on a 690, it completed
> > without
> > > > any errors.
> > > >
> > > > So I was wondering why this happened..
> > > > _______________________________________________
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> > > > http://lists.ambermd.org/mailman/listinfo/amber
> > > >
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> > > AMBER.ambermd.org
> > > http://lists.ambermd.org/mailman/listinfo/amber
> > >
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
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Received on Wed Jun 19 2013 - 15:00:02 PDT
