Dear LAMMPS users and developers, I am using reaxFF inside 3 loops but I am facing some issues which I think are not syntax-related because the input file is read without any error message. Here is my code:
variable ke file kevalues.txt
label loopke
variable n file nvalues.txt
label loopn
variable m file mvalues.txt
label loopm
clear
units real
atom_style full
boundary f p p
print "--------------------------------------"
print " KE= ${ke} ; n= $n ; m= $m. "
print "--------------------------------------"
read_data data_files/eq_SYST_$n_$m_KE${ke}.dat
pair_style reax/c NULL
pair_coeff * * ffield_IL.txt N C H B F
fix 1 all qeq/reax 1 0.0 10.0 1e-6 reax/c
fix EFIX all nve
region myregion block INF 19 INF INF INF INF
fix wall all wall/region myregion lj126 1.0 1.0 2.5
compute Tliq all temp/com
thermo_style custom step c_Tliq etotal
thermo 100
thermo_modify lost ignore
thermo_modify lost/bond ignore
timestep 0.5
dump myDump all custom 100 dump_$n_$m_KE${ke}.prod id type x y z
dump_modify myDump units yes
log log_$n_$m_KE${ke}.lammps
run 20000
unfix EFIX
undump myDump
next m
jump SELF loopm
next n
jump SELF loopn
next ke
jump SELF loopke
Here are my queries:
1- This code works perfectly fine over the three loops for many iterations until we reach certain combinations of (ke,n,m), then the job is terminated and this message shows:
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
mpirun noticed that process rank 5 with PID 0 on node Rafids-MacBook exited on signal 11 (Segmentation fault: 11).
I do not see anything particular with these specific files corresponding to these specific combinations. Thus, what could be the problem ?
2- As you saw in my code, I allowed the lost of particules and bonds using “thermo_modify lost ignore” and “thermo_modify lost/bond ignore”. However, this wasn’t a choice of mine but a necessity to make the loops work without aborting the job. Thus, my second question is: is there a way to go to the next iteration when a particule reaches the boundary ?
Thank you,
Rafid Bendimerad.
PhD candidate, Cornell University.