Hi Daniel,
The installations were of same patch level as both were carried out within
1 hour gap.
Thanks for your reply.
----indrajit
---------------------------------------------------------------------
Indrajit Deb
Kolkata, India.
Mob: +919239202278
On Wed, May 21, 2014 at 7:33 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> Hi,
>
> Were both Amber installations at the same patch level?
>
> -Dan
>
> On Wed, May 21, 2014 at 7:55 AM, Indrajit Deb <biky2004indra.gmail.com>
> wrote:
> > Dear Amber users,
> >
> > I am facing a peculiar problem in running AMBER (Amber12 and
> AmberTools13).
> > I have complied AMBER on 21/05/2014 in a machine having 64 bit Ubuntu
> 12.04
> > LTS (server edition) with AMD opteron 6200 (16 core). During the NVT
> > equilibration process *(tem0=300.0K)* in explicit solvent the temp.
> reaches
> > to ~4000.0K and it stays tiil the NSLIM.
> > *Output*
> >
> ------------------------------------------------------------------------------
> > NSTEP = 5000 TIME(PS) = 10.000 *TEMP(K) = 3908.32* PRESS =
> > 0.0
> > Etot = 90471.3668 EKtot = 89960.2013 EPtot =
> > 511.1655
> > BOND = 674.8848 ANGLE = 1395.6137 DIHED =
> > 718.0662
> > 1-4 NB = 243.6672 1-4 EEL = -394.4273 VDWAALS =
> > 8058.9215
> > EELEC = -11037.0200 EHBOND = 0.0000 RESTRAINT =
> > 851.4594
> > EAMBER (non-restraint) = -340.2939
> > Ewald error estimate: 0.1491E+00
> >
> ------------------------------------------------------------------------------
> >
> > Whereas when I recompiled the same AMBER on the same date in another
> > machine having 64bit Ubuntu 12.04 LTS (Desktop version) with Intel Xeon
> > E5-2609 (8 core), the same simulation (as mentioned above) goes fine,
> where
> > it satisfies the *temp0*.
> > *Output*
> >
> ------------------------------------------------------------------------------
> > NSTEP = 5000 TIME(PS) = 10.000 *TEMP(K) = 302.91* PRESS =
> > 0.0
> > Etot = -30535.4721 EKtot = 6972.1931 EPtot =
> > -37507.6652
> > BOND = 163.7116 ANGLE = 320.7394 DIHED =
> > 466.8314
> > 1-4 NB = 163.3470 1-4 EEL = -363.6741 VDWAALS =
> > 4497.9322
> > EELEC = -42858.9286 EHBOND = 0.0000 RESTRAINT =
> > 102.3757
> > EAMBER (non-restraint) = -37610.0410
> > Ewald error estimate: 0.5023E-04
> >
> ------------------------------------------------------------------------------
> >
> > Kindly suggest what could be the reason for this and what should be done
> in
> > this case if I am also willing to use the first machine (having AMD
> > opteron)?
> >
> >
> > Looking forward for your reply.
> >
> >
> > ---------------------------------------------------------------------
> > Indrajit Deb
> > Kolkata, India.
> > Mob: +919239202278
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
>
>
> --
> -------------------------
> Daniel R. Roe, PhD
> Department of Medicinal Chemistry
> University of Utah
> 30 South 2000 East, Room 201
> Salt Lake City, UT 84112-5820
> http://home.chpc.utah.edu/~cheatham/
> (801) 587-9652
> (801) 585-6208 (Fax)
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed May 21 2014 - 07:30:04 PDT
