Hi Jaya,
I came across many problems with mvapich1.1.0 even after installing PMEMD successfully and the
fix is to update mvapich to latest stable version mvapich2-1.4.1
(
http://mvapich.cse.ohio-state.edu/nightly/mvapich2/branches/1.4/). You can find the latest version here.
good luck.
Senthil
Dear Prof.Walker
Thank you very much for your continuous support.
>
> Which compiler for linux has the name 'f95'? I have never come across this.
> Are you sure this is what you want to use? On linux_em64t I advise using
> the
> Intel compilers. Did you try this?
>
> I am very sorry it is wrong.
> As for fftw you are unlikely to gain much performance with this and will
> massively complicate the building process. On Linux EM64T I would suggest
> doing:
>
> ./configure linux_em64t ifort mvapich bintraj
>
I have given these options to configure pmemd.
>
> Then edit the config.h file to strip out all the mpi libraries etc and
> replace ifort with mpif90 and also bring the compiler optimization flags up
> to date.
>
> I tried to edit the config.h file but failed.I am a new student in this
field.I don't have enough idea about the different variables used in it.So I
am sending herewith my config.h file.I would be very thankful if anybody
help me to edit this file.
Thanking You
Jaya
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Received on Tue May 18 2010 - 09:00:08 PDT
