correct solution? Which are the
approximations done?
Thanks a lot,
Giulia
On Thu, 15 Apr 2010 08:53:07 +1000
Mark Abraham wrote:
On 14/04/2010 7:10 PM, PACIELLO GIULIA wrote:
Well,
I have used the option -rerun to 'rerun' on CPU the
simulation from the
parallel code. As you can
the .gro
files obtained running the parallel and serial
codes)...systems are converging to the same equilibrium
ensamble?
I'm thankful for your help,
Giulia
On Wed, 14 Apr 2010 18:03:43 +1000
Mark Abraham wrote:
On 14/04/2010 5:18 PM, PACIELLO GIULIA wrote:
I dont'know if this is t
5e+03 on atom 364
Norm of force = 4.6171844e+02
FROM SERIAL OUTPUT
Potential Energy = -1.7814945e+04
Maximum force = 2.1551072e+03 on atom 496
Norm of force = 2.9537823e+02
Thanks,
Giulia
On Wed, 14 Apr 2010 16:58:37 +1000
Mark Abraham wrote:
On 14/04/2010 4:52 PM, PAC
Ok...so how could I know the energies among atoms? And how
can I test if my parallel code is running in the correct
manner?
Thanks,
Giulia
On Wed, 14 Apr 2010 16:43:13 +1000
Mark Abraham wrote:
On 14/04/2010 4:31 PM, PACIELLO GIULIA wrote:
Hi,
thanks a lot for your answer, but I have some
23 PM, PACIELLO GIULIA wrote:
Even if I have followed all the instructions reported
for the correct installation of GPU, CUDA, OpenMM and
even if my .mdp file for the simulation is written
following the features supported in the release
Gromacs-OpenMM, the output of the serial code running on
C
Hi all,
I'm using the Application Programming Interface openMM for
executing molecular dynamics simulations with Gromacs on
an NVIDIA GTX 295 GPU (here is installed CUDA SDK for
issuing and managing computations on GPU).
Even if I have followed all the instructions reported for
the correct i
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