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Re: [lammps-users] [Non-DoD Source] Re: Trying to compile on Cray XC40
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Re: [lammps-users] [Non-DoD Source] Re: Trying to compile on Cray XC40

From: "Downs, Andrew S CTR USARMY ARL (US)" <andrew.s.downs3.ctr@...2733...>
Date: Tue, 12 Sep 2017 17:24:42 +0000


make clean-all
make no-lib
make mpi

worked better, but errored out on:

In file included from ../angle_charmm_intel.h(29),
                 from ../angle_charmm_intel.cpp(20):
../fix_intel.h(210): error: expected a ")"
    void reduce_results(ft * _noalias const f_in);

This is with the intel compiler, should I aim for GCC, or the cray compilers?   Also when this compiles 'mpi' is it linking with the Cray's MPICH library?

Thank you.

-Andrew Downs, ARL HPC Specialist

-----Original Message-----
From: Axel Kohlmeyer [mailto:akohlmey@...24...] 
Sent: Tuesday, September 12, 2017 12:09 PM
To: Downs, Andrew S CTR USARMY ARL (US) <andrew.s.downs3.ctr@...2733...>
Subject: [Non-DoD Source] Re: [lammps-users] Trying to compile on Cray XC40

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On Tue, Sep 12, 2017 at 11:09 AM, Downs, Andrew S CTR USARMY ARL (US) <andrew.s.downs3.ctr@...2733... < Caution-mailto:andrew.s.downs3.ctr@...2733... > > wrote:

	I'm trying to build the latest version of lammps (11Aug17) on our Cray XC-40 with 'make mpi'
	Make mpi seems to depend on something called 'quip' which hasn't been an issue before, before delving into that particular issue... I was wondering if anyone had any lammps compile recipes for an XC40 or anything in the same family of supercomputer.  Thank you for your help.


​you are mi​xing up two things here: one is the selection of (optional) packages that can be included in a LAMMPS compile, some of which have dependencies on external software packages (e.g. QUIP, VORONOI, MSCG, KIM) , and the other is the specific machine configuration. the former is done with "make yes-<packagename>" or "make no-<packagename>", the latter is done by selecting one of the machine targets like "mpi".

if you do "make clean-all; make no-lib; make mpi", you should be able to get a "reduced" LAMMPS executable, which should work with the in.lj file in the bench folder. then you can add packages and go over the list of what would be desirable and what not. for a couple of packages, there are conflicts, i.e. they cannot be included and work properly at the same time.

details are in the LAMMPS manual under:

Caution- < Caution- > 


Caution- < Caution- > 



	-Andrew Downs, ARL HPC Specialist
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Dr. Axel Kohlmeyer  akohlmey@...24... < Caution-mailto:akohlmey@...24... >   Caution- < Caution- > 
College of Science & Technology, Temple University, Philadelphia PA, USA International Centre for Theoretical Physics, Trieste. Italy.