[lammps-users] lammps installation on a core of a quad core PC

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1

Dear Friends

In want to install the newest version of LAMMPS on my laptop and my PC using the following way.

In lammps folder I type the following sentence

sudo apt-get install gcc fftw2 mpi-default-dev mpi-default-bin

and then I receive the following:

Reading package lists… Done

Building dependency tree

Reading state information… Done

gcc is already the newest version.

fftw2 is already the newest version.

mpi-default-dev is already the newest version.

mpi-default-bin is already the newest version.

The following packages were automatically installed and are no longer required:

libresid-builder0c2a libavformat52 libcue1 libao2 libsidplay2 libid3tag0

libmms0 libfaad2

Use ‘apt-get autoremove’ to remove them.

0 upgraded, 0 newly installed, 0 to remove and 308 not upgraded.

then in src folder I type “make openmpi”

In my PC when I want to install LAMMPS in this way I receive the following messages when I type “ sudo apt-get install gcc fftw2 mpi-default-dev mpi-default-bin ”

Reading package lists… Done

Building dependency tree

Reading state information… Done

gcc is already the newest version.

fftw2 is already the newest version.

mpi-default-dev is already the newest version.

mpi-default-bin is already the newest version.

The following packages were automatically installed and are no longer required:

libresid-builder0c2a libavformat52 libcue1 libao2 libsidplay2 libid3tag0

libmms0 libfaad2

Use ‘apt-get autoremove’ to remove them.

0 upgraded, 0 newly installed, 0 to remove and 308 not upgraded.

and when in src folder I type “make openmpi” I receive a lot of warnings, and when I want run a simulation box including some water molecules I receive the following error, but I can run the simulation box without any error.

ERROR: Out of range atoms - cannot compute PPPM

My PC is a quad core PC but I did not install LAMMPS parallel.

Would you please help me about installation LAMMPS in my PC?

Thanks

Saly

2

saly,

your e-mail is way too confusion to be able to give a concise answer.
please find somebody local with experience in linux and compiling
software and have this person have to get over the compilation hurdle
and then first test the executables by running some of the examples
that are shipped with lammps to see if your compile was successful.

once you have reached that point, come back with a proper
problem report including means to reproduce it.

cheers,
    axel.

3

ERROR: Out of range atoms - cannot compute PPPM

This error means you built LAMMPS and can run it, apparently.
The Section_errors.html doc page explains this is b/c you
have a poorly formulated model where atoms are moving
too far, too fast for PPPM to be able to be used every step.

Steve