gpu to your mdrun
invocation, by moving such work off the CPU.
BTW lincs-order=12 is uselessly large, but is not the problem here.
Mark
On Fri, 15 Mar 2019 at 06:16 praveen kumar wrote:
> Dear All
>
> I am trying to run the free-energy simulation using TI method in gromacs
> 201
Dear All
I am trying to run the free-energy simulation using TI method in gromacs
2019.1 in a GPU machine (containing two Nvidia Geforce 1080 TI cards ).
But unfortunately, am unable to run the free-energy simulation run on GPU.
The normal MD simulation (without free-energy )is able to run
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d.
>
> Abhishek
>
> On Fri 23 Nov, 2018, 22:20 Mark Abraham, wrote:
>
> > Hi,
> >
> > Looks like nodes=1:ppn=20 sets the number of openmpi threads per rank to
> be
> > 20, on your cluster. Check the documentation for the cluster and/or talk
> to
> >
Dear all
I have successfully installed gromacs 2018.4 in local PC and HPC center
(Without GPU)
using these commands
CMAKE_PREFIX_PATH=/home/sappidi/software/fftw-3.3.8
/home/sappidi/software/cmake-3.13.0/bin/cmake ..
-DCMAKE_INCLUDE_PATH=/home/sappidi/software/fftw-3.3.8/include
Thanks alot Goga N and Raman Preet Singh,
I have to simulate the polymer thin film of the order of sub nanometer
length scale, though I have gone through the DPDMacs, am able to run simple
DPD calculations, but haven't found any reference article that used
DPD-MACS. In addition to that we cannot
Dear all
is there any possibility of performing dissipative particle dynamics (DPD)
in gromacs?
Thanks in Advance
Praveen
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Dear GMX users
In order to benchmark my simulation system I would like to know in gromacs
which code scales linearly till 10K cores?
Thanks
Best Regards
Praveen
--
Thanks & Regards
Dr. Praveen Kumar Sappidi,
DST-National Postdoctoral Fellow
Computational Nanoscience Lab
Chemical Enginee
one from 5 ns production run (NVT ensemble) at
303 K.
Thanks
PRAVEEN KUMAR
Research scholar
INDIAN INSTITUTE OF SCIENCE
EDUCATION AND RESEARCH PUNE
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Hi,
I want to calculate rotational correlation time for a linear and non linear
system. Could somebody help me to provide some input for calculating
correlation function for linear and non linear molecule with explanation?
Thanks
Pravin
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Hi,
I want to calculate non bonded interaction between an ion pair (say "A" and
"B"). There are total 125 ion pairs in the system. How could I calculate
the average non bonded interaction between one cation and anion in the
system?
Thanks,
Pravin
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Hi,
I am new to Gromacs. Can anybody help me to tell how to calculate cluster
size and aggregation number in a liquid?
Thanks
Praveen
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PRAVEEN KUMAR
Research
Dear all,
I want to calculate cavity size inside some liquid in which CO2 is
dissolved. Can somebody help me?
Thanks.
PRAVEEN KUMAR
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