Ubuntu package version of LAMMPS

Thanks to work by Anton Gladky, there is now a LAMMPS package
for Ubuntu Linux available. This means you can install a pre-built
executable with one apt-get command. And update it as often
as you wish, to the most current LAMMPS version, with another
apt-get command.

The pre-built executable includes all the LAMMPS packages
that do not use extra libraries (in the lib directory, which means
MEAM, GPU, USER-CUDA, etc are not included). It also
includes FFTW3 (for long-range Coulombics) and OpenMPI.

Details for how to install LAMMPS in this manner are now
given on the download page:

http://lammps.sandia.gov/download.html

Steve

Hi, I installed the pre-built executable on my desktop with the latest ubuntu, just following the install instructions.

But I got the errors as I copied bellow (the same input files work fine with lammps on a supercomputer.).

Does anybody have ideas about this problem?

Best,
Wei Xiong

---------------------------------------------log file--------------------------------------------------------------

LAMMPS (12 Apr 2013)
WARNING: OMP_NUM_THREADS environment is not set. (…/comm.cpp:100)
using 1 OpenMP thread(s) per MPI task
Scanning data file …
2 = max bonds/atom
1 = max angles/atom
Reading data file …
orthogonal box = (-106.5 -98.3805 -50) to (106.5 98.3805 80)
1 by 1 by 1 MPI processor grid
22750 atoms
4500 bonds
2250 angles
Finding 1-2 1-3 1-4 neighbors …
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
16000 atoms in group graphene
2250 atoms in group oxygen
4500 atoms in group hydrogen
6750 atoms in group water
Displacing atoms …
Finding SHAKE clusters …
0 = # of size 2 clusters
0 = # of size 3 clusters
0 = # of size 4 clusters
2250 = # of frozen angles
WARNING: Temperature for fix modify is not for group all (…/fix_nh.cpp:1335)
PPPM initialization …
G vector (1/distance)= 0.199485
grid = 54 48 36
stencil order = 5
estimated absolute RMS force accuracy = 0.00165731
estimated relative force accuracy = 0.000115094
using double precision FFTs
3d grid and FFT values/proc = 128207 93312
Setting up run …
[ubuntu:04362] *** Process received signal ***
[ubuntu:04362] Signal: Segmentation fault (11)
[ubuntu:04362] Signal code: (128)
[ubuntu:04362] Failing at address: (nil)
[ubuntu:04362] [ 0] [0xb777340c]
[ubuntu:04362] [ 1] /usr/lib/i386-linux-gnu/libfftw3.so.3(+0xd558b) [0xb765058b]
[ubuntu:04362] [ 2] /usr/lib/i386-linux-gnu/libfftw3.so.3(+0x1da3c) [0xb7598a3c]
[ubuntu:04362] [ 3] /usr/lib/i386-linux-gnu/libfftw3.so.3(+0x1b50c) [0xb759650c]
[ubuntu:04362] [ 4] /usr/lib/i386-linux-gnu/libfftw3.so.3(+0x20db3) [0xb759bdb3]
[ubuntu:04362] [ 5] /usr/lib/i386-linux-gnu/libfftw3.so.3(+0x1ac9e) [0xb7595c9e]
[ubuntu:04362] [ 6] /usr/lib/i386-linux-gnu/libfftw3.so.3(fftw_execute_dft+0x34) [0xb763d224]
[ubuntu:04362] [ 7] lammps-daily(fft_3d+0x61) [0x829c041]
[ubuntu:04362] [ 8] lammps-daily(_ZN9LAMMPS_NS4PPPM10poisson_ikEv+0x58) [0x88d0108]
[ubuntu:04362] [ 9] lammps-daily(_ZN9LAMMPS_NS4PPPM7computeEii+0xd1) [0x88dbb41]
[ubuntu:04362] [10] lammps-daily(_ZN9LAMMPS_NS6Verlet5setupEv+0x294) [0x8998d94]
[ubuntu:04362] [11] lammps-daily(_ZN9LAMMPS_NS3Run7commandEiPPc+0x320) [0x896f880]
[ubuntu:04362] [12] lammps-daily(_ZN9LAMMPS_NS5Input15execute_commandEv+0xc3c) [0x83c0fdc]
[ubuntu:04362] [13] lammps-daily(_ZN9LAMMPS_NS5Input4fileEv+0x28f) [0x83c20ff]
[ubuntu:04362] [14] lammps-daily(main+0x54) [0x8138854]
[ubuntu:04362] [15] /lib/i386-linux-gnu/libc.so.6(__libc_start_main+0xf3) [0xb71714d3]
[ubuntu:04362] [16] lammps-daily() [0x813c3c1]
[ubuntu:04362] *** End of error message ***

Hi, I installed the pre-built executable on my desktop with the latest
ubuntu, just following the install instructions.

But I got the errors as I copied bellow (the same input files work fine
with lammps on a supercomputer.). '

the fact that your input works elsewhere has no relevance. please check
with the example inputs provided in the lammps source code distribution,
e.g. the rhodo benchmark or the peptide example input.

axel.

Failing that, the error appears to be happening
within the FFTW3 lib. You can email the person
who maintains the Ubuntu executable and
see if he has ideas.

Steve