Re: [AMBER] error while installing AMBER for GPU

From: malkeet singh Bahia <msbahia17.gmail.com>
Date: Tue, 13 Mar 2018 16:14:47 +0000

Hello!
Thanks for your reply!

I try installing AMBER without mpi and cuda. its was perfectly done and
passed all tests (make test)
Than I tried with mpi flag and getting same error as earlier (i'm working
on it)
when i used -cuda flag the installation is complete but in make test, it
showed 'error while loading shared libraries:libcurand.so.6.5: cannot open
the shared object file.

I have added few paths in the .cshrc file, please have a look on this and
tell me if anything needed to be changed

setenv CUDA_HOME /usr/local/cuda-6.5/
setenv LD_LIBRARY_PATH
"/usr/local/cuda-6.5/targets/x86_64-linux/lib/:${LD_LIBRARY_PATH}"
setenv PATH "${path}:${CUDA_HOME}/bin"

We had Amber for long time but never succeeded installing it. After,
talking to Adrian, tom and carlos in Haifa workshop, I was pleased to see
updates in AMBER and again trying to install it. Is the newer version easy
to install as compared to Amber14?

Many thanks in advance!
Malkeet


On Mon, 12 Mar 2018 at 19:24 David A Case <david.case.rutgers.edu> wrote:

> On Mon, Mar 12, 2018, malkeet singh Bahia wrote:
>
> > /usr/local/bin/mpif90 -help
> >
> > Error: A license for FCompL could not be obtained
> > Your license has expired.
> >
> > License file(s) used were (in this order):
> > 1. Trusted Storage
> > ** 2. /usr/biu/packages/intel/licenses/l_X7VCXJ42.lic
> > ** 3. /usr/biu/packages/intel/composer_xe_2013_sp1.1.106/Licenses
> > ** 4. /home/gnss/singhma/intel/licenses
> > ** 5. /Users/Shared/Library/Application Support/Intel/Licenses
> > ** 6.
> /usr/biu/packages/intel/composer_xe_2013_sp1.1.106/bin/intel64/*.lic
>
> One extra point: in pmemd.cuda, (almost) all the calculation is done
> on the GPU. So there is no speed benefit there in using intel
> compilers: you should stick with gnu compilers.
>
> ....dac
>
>
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>
-- 
Thanks & Warm Regards
‚Äč
Malkeet S. Bahia, PhD
Post Doctoral Fellow at the lab of Prof. Hanoch Senderowitz
PBC Indo-Israel Post-doc fellowship
Dept. of Chemistry, Building 211, Room no. 211
Bar Ilan University,  Ramat Gan, 5290002,  ISRAEL
Mobile: +91-9815988501 (India, watts app only)
+972-584553434 (Israel number)
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Received on Tue Mar 13 2018 - 09:30:02 PDT
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