Hello,
I encountered a "segmentation fault" error when using the fix gcmc (lammps version of 22 Feb 2013). At the end of this email, I provide a simplified input file for which I obtain this error and the corresponding output. The error seems due to the gcmc fix: it disappears if I remove the gcmc fix. At first sight, "segmentation fault" sounds due to a compilation problem but I asked a colleague to compile the same version and run the same input file on is own computer and he got the same problem. In addition if I compile an older version before the last update of the package mc (version of 11 Aug 2012) I don't get any error with this input file and lammps runs perfectly. Therefore, it looks like a bug in the last update of gcmc. What do you think?
Best,
Laurent Brochard
/////////////////// Begin Input File /////////////////////////
#Initialization
units real
dimension 3
boundary p p p
atom_style full
#Atom definition
read_data SegFault_in.xyz # File attached to the email
#Settings
pair_style lj/cut 10.0
pair_coeff 2 2 0.238 3.41
pair_coeff 1 2 0.115 3.38
pair_coeff 1 1 1.0 1.423
fix md all nvt temp 300.0 300.0 10
group LJ type 2
fix mc LJ gcmc 10 100 0 2 23897 300.0 -9.0 2.0
thermo 1000
thermo_style custom step temp pe press
#Run
timestep 0.1
run 10000
/////////////////// End Input File /////////////////////////
/////////////////// Begin Output File /////////////////////////
LAMMPS (22 Feb 2013)
Scanning data file ...
Reading data file ...
orthogonal box = (-21.345 -24.6471 -20) to (21.345 24.6471 20)
1 by 1 by 1 MPI processor grid
801 atoms
Finding 1-2 1-3 1-4 neighbors ...
0 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
1 atoms in group LJ
Setting up run ...
Memory usage per processor = 2.78599 Mbytes
Step Temp PotEng Press
0 0 -475.76646 7068.9273
Segmentation fault (core dumped)
/////////////////// End Output File /////////////////////////
SegFault_in.xyz (23 KB)