Hi,
I’m not sure if this is lammps problem or a bad mpi build but if I try to loop any script it fails with a segmentation fault in every third or fourth loop. It goes with no other problem with the other runs but it crashes after some tries. To try to find the problem i’ve even setup a simple script that just runs one time after setting up simple stuff and it still crashes, here it is:
"
label loop
variable L loop 1 10
units lj
atom_style full
boundary p p p
dimension 2
lattice sq2 1
region box block 0 80 0 80 -0.5 0.5
create_box 2 box
create_atoms 1 box
mass * 1.0
change_box all y final 0 190 units box
change_box all x final 0 190 units box
displace_atoms all move 1 1 0 units box
velocity all create 1 1000 dist gaussian mom yes rot yes
only excluded volume interaction
pair_style lj/cut 4
pair_coeff * * 1.0 1.0 1.122
pair_modify shift yes
neighbor 1 multi
neigh_modify delay 0 page 100000
comm_modify mode multi
fix 3 all nve
fix 5 all enforce2d
timestep 0.01
thermo 1000
thermo_modify flush yes
run 1
clear
next L
jump …/…/capillary/in.teste loop
"
…/…/capillary/in.teste is where the script is located and it gives the same error with SAME instead. My input is : mpirun -np 8 ./lmp_mpi -in …/…/capillary/in.teste and it crashes even if i just do ./lmp_mpi so I’m not sure what is causing the problem.
I can run single runs just fine, any help would be apreciated.
Gonçalo