Problem for compiling LAMMPS with USER-REAXC

Please keep the list in the loop.

I think it is some combination of USER packages
that triggers this, but I don’t see it consistently.

Axel, do you have any idea on this one?

Steve

Please keep the list in the loop.

I think it is some combination of USER packages
that triggers this, but I don't see it consistently.

Axel, do you have any idea on this one?

i don't see it. i boycott USER-AWPMD and USER-ATC for polluting a
decent C++ code with exceptions and RTTI.
i would recommend to 1) try compiling the serial version, 2) try
compiling with gcc (not much benefit from intel for lammps), 3) try
enabling packages one after the other and see which one breaks. this
config works for me on many platforms:

Installed YES: package ASPHERE
Installed NO: package BODY
Installed YES: package CLASS2
Installed YES: package COLLOID
Installed YES: package DIPOLE
Installed YES: package FLD
Installed NO: package GPU
Installed YES: package GRANULAR
Installed NO: package KIM
Installed YES: package KSPACE
Installed YES: package MANYBODY
Installed YES: package MC
Installed YES: package MEAM
Installed YES: package MOLECULE
Installed YES: package OPT
Installed YES: package PERI
Installed YES: package POEMS
Installed NO: package REAX
Installed YES: package REPLICA
Installed YES: package RIGID
Installed YES: package SHOCK
Installed YES: package SRD
Installed NO: package VORONOI
Installed YES: package XTC

Installed YES: package USER-MISC
Installed NO: package USER-ATC
Installed NO: package USER-AWPMD
Installed YES: package USER-CG-CMM
Installed YES: package USER-COLVARS
Installed NO: package USER-CUDA
Installed YES: package USER-EFF
Installed YES: package USER-OMP
Installed YES: package USER-MOLFILE
Installed YES: package USER-PHONON
Installed YES: package USER-REAXC
Installed YES: package USER-SPH

axel.

philippe,

since steve seems otherwise occupied, just a quick note that we
managed to track down the issue together. it is a bit tricky and
caused by a combination of issues in USER-ATC, USER-PHONON and
USER-REAXC. i have implemented a temporary solution into LAMMPS-ICMS
and also sent the patch to steve for inclusion into the upstream
version. information about how to get your hands on LAMMPS-ICMS is
here: https://sites.google.com/site/akohlmey/software/lammps-icms

axel.

Dear Axel

I did the tests you advised me. To be able to compile Lammps-24apr2013 with the
package REAXC, whatever the compiler (icc or gcc), i had to use the ATC package
without the PHONON package, and inversely.

With the Lammps-icms version, I compiled Lammps with the packages PHONON,
REAXC and ATC, successfully whatever the compiler.

My actual package status is:

Installed YES: package ASPHERE
Installed YES: package BODY
Installed YES: package CLASS2
Installed YES: package COLLOID
Installed YES: package DIPOLE
Installed YES: package FLD
Installed NO: package GPU
Installed YES: package GRANULAR
Installed NO: package KIM
Installed YES: package KSPACE
Installed YES: package MANYBODY
Installed YES: package MC
Installed YES: package MEAM
Installed YES: package MOLECULE
Installed YES: package OPT
Installed YES: package PERI
Installed YES: package POEMS
Installed YES: package REAX
Installed YES: package REPLICA
Installed YES: package RIGID
Installed YES: package SHOCK
Installed YES: package SRD
Installed NO: package VORONOI
Installed YES: package XTC

Installed YES: package USER-MISC
Installed YES: package USER-ATC
Installed NO: package USER-AWPMD
Installed YES: package USER-CG-CMM
Installed YES: package USER-COLVARS
Installed NO: package USER-CUDA
Installed YES: package USER-EFF
Installed YES: package USER-OMP
Installed YES: package USER-MOLFILE
Installed YES: package USER-PHONON
Installed YES: package USER-REAXC
Installed YES: package USER-SPH

The uninstalled packages do not mean that I do not succeed to install it, it is
simply that for the moment, I do not need them.

Thank you for your help

Best Regards

Philippe

2013/5/16 Axel Kohlmeyer <[email protected]>