If you promote spack I might as well point to EasyBuild
(
https://easybuild.io/), which does the same job in a slightly different
manner, it also has support for Amber. Which to choose is mostly a
matter of what your target usage is. Spack is usually more developer
friendly, while EasyBuild is more end-user friendly. At least in my opinion.
On 6/30/21 7:43 AM, Gerald Monard wrote:
> Hello,
>
> If you don't have root access to install the necessary packages, a tool
> like spack (https://spack.io/) could help you. I think that Amber is
> already a pre-defined package there.
> Spack is a software that will help you install all the necessary
> components. Basically, it will do for you all the steps (download, extract,
> compile, install). You can get the compilers, the libraries, etc with
> it, optimized for your architecture.
> If you haven't heard about Spack before, have a look at their tutorial.
> It's a nice tool. But beware that getting your Amber package all wrapped up
> will take some time (because you will recompile everything, including the
> libraries needed for the compiler). Many cores on your workstation/node
> will help :-).
>
> Gerald.
>
> On Tue, Jun 29, 2021 at 3:53 AM Smith, Ally <allysmith.umaryland.edu> wrote:
>
>> Hello,
>>
>> I'm trying to install the necessary packages needed to compile Amber20 on
>> Ubuntu 18.04 but can't use apt install because I don't have sudo
>> privileges; our sysadmin would prefer that I install everything locally, if
>> possible. I've tried downloading and configuring the packages to install in
>> a local directory by writing a config.site file (see attached) in
>> /home/username/local/share and then performing:
>>
>> * cd /home/username/local
>> * apt source package
>> cd package
>> ./configure --prefix=/home/username/local
>> make && make install
>>
>> I initially tested this with the flex package but according to the
>> config.log, there are several missing dependencies (this is not a
>> comprehensive list):
>>
>> AUTOCONF = '${SHELL} /home/username/build/flex-2.6.4/build-aux/missing
>> autoconf'
>> AUTOHEADER = '${SHELL} /home/username/build/flex-2.6.4/build-aux/missing
>> autoheader'
>> AUTOMAKE = '${SHELL} /home/username/build/flex-2.6.4/build-aux/missing
>> automake-1.15'
>> INDENT = '${top_srcdir}/build-aux/missing indent'
>> YACC = '${top_srcdir}/build-aux/missing bison -y'
>>
>> Does anyone have suggestions for installing the required packages and
>> dependencies without repeating this process iteratively or changing the
>> root directory? If not, I can ask our sysadmin to install the missing
>> libraries/compilers with the APT package manager.
>>
>> Thanks in advance,
>> Ally Smith
>> _______________________________________________
>> 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
>
--
Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden
Internet: ake.hpc2n.umu.se Phone: +46 90 7866134 Fax: +46 90-580 14
Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se
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Received on Wed Jun 30 2021 - 01:30:02 PDT
