[lammps-users] Ubuntu 10.1 / compiling problem

Dear All,

  After studying the mailing still I have no idea occured
how to overcome the following problem with installing
lammps under Ubuntu linux. It is a somewhat dissapointing, because
I never have problems in installing other MD codes under Ubuntu.

icc -O -DLAMMPS_GZIP -I../STUBS -DFFT_FFTW -M pair_airebo.cpp > pair_airebo.d
icc -O -DLAMMPS_GZIP -I../STUBS -DFFT_FFTW -M pair.cpp > pair.d
icc -O -DLAMMPS_GZIP -I../STUBS -DFFT_FFTW -M pack.cpp > pack.d
icc -O -DLAMMPS_GZIP -I../STUBS -DFFT_FFTW -M output.cpp > output.d
style_dump.h(6): catastrophic error: could not open source file "dump_xtc.h"
   #include "dump_xtc.h"

I tried different compilers (gcc, g++), still have the same problem.
The Makefile does not find existing files in the directory jungle.
The problem should be simple.

my Makefile is the linux one with some modification:

MPI_LIB = -lmpi

It seems to me that time to time the Ubuntu problem pops up in the
mailing list.
Could someone help me please ?

Best regards, Peter Süle

Dump_xtc.h is in the XTC package. If you include
the pacage you should have it. If you exclude it,
LAMMPS does not look for it.

make yes-xtc
make machine


make no-xtc
make machine

Start with make clean-all.


2010/5/25 Süle Péter <[email protected]>:

Dear users !

  I would like to use Wolf's long range correction
to direct Coulomb interaction.
While traditional Ewald summation can only be used for
3d systems (bulk), Wolf correction or the damped shifted
truncation of the Coulomb series can be used for any kind
of system with no constraint on the boundary conditions.

  I know few published articles in which this technique
has been used with LAMMPS, however, I did not find
among the available commands this option. It may well
be that few authors has implemented this option
for themselfs and in the official code it is not available.

Therefore my question is:

I'm wondering whether the Wolf's summation is available
in the recent version of LAMMPS or not ?

  Best regards, Péter Sule

I'm wondering whether the Wolf's summation is available
in the recent version of LAMMPS or not ?

nope - however you can do 2d slab systems with Ewald and PPPM,
via the kspace_modify slab command.


2010/5/31 Süle Péter <[email protected]>: