Segmentation fault (Core dumped) with fix qeq

Hello everyone,
I am simulation water box with only 3 SPC water molecules. I want to set charge with fix qeq/point. However, LAMMPS showed segmentation fault when fix qeq/point was invoked. I simulated the water with both bonded and non-bonded (O,H don’t have explicit bond). But types of simulations gave me segfault. Here’s my code:

units real
atom_style full
boundary p p p
newton on
dimension 3

read_data wat.data

fix 1 all qeq/point 1 3.1 1.0e-6 10 param.wat

run 0

param.wat file:
1 8.5 17.99

2 5.32 14.87

Thanks
Baig

Hello everyone,
I am simulation water box with only 3 SPC water molecules. I want to set
charge with fix qeq/point. However, LAMMPS showed segmentation fault when
fix qeq/point was invoked. I simulated the water with both bonded and
non-bonded (O,H don't have explicit bond). But types of simulations gave me
segfault. Here's my code:

units real
atom_style full
boundary p p p
newton on
dimension 3

read_data wat.data

fix 1 all qeq/point 1 3.1 1.0e-6 10 param.wat
run 0

param.wat file:
1 8.5 17.99
2 5.32 14.87

​your parameter file has 3 entries per line, however, 6 per line are
required
​http://lammps.sandia.gov/doc/fix_qeq.html

axel.

Hi Axel,

Yes I found that out just after sending the email. However, I ran into another error after correcting the file which says:
Invalid fix qeq parameter file

param file:

1 8.5 17.99 0.0 0.0 0.0

2 5.32 14.87 0.0 0.0 0.0

Hello everyone,
I am simulation water box with only 3 SPC water molecules. I want to set charge with fix qeq/point. However, LAMMPS showed segmentation fault when fix qeq/point was invoked. I simulated the water with both bonded and non-bonded (O,H don’t have explicit bond). But types of simulations gave me segfault. Here’s my code:

units real
atom_style full
boundary p p p
newton on
dimension 3

read_data wat.data

fix 1 all qeq/point 1 3.1 1.0e-6 10 param.wat

run 0

param.wat file:
1 8.5 17.99

2 5.32 14.87

​your parameter file has 3 entries per line, however, 6 per line are required
http://lammps.sandia.gov/doc/fix_qeq.html

axel.

Hi Axel,

Yes I found that out just after sending the email. However, I ran into
another error after correcting the file which says:
Invalid fix qeq parameter file

param file:
1 8.5 17.99 0.0 0.0 0.0
2 5.32 14.87 0.0 0.0 0.0

​you need to make sure that you have *exactly* two lines in your parameter
file and that both have a newline at the end.

i am just reviewing the code for parsing this file in fix_qeq.cpp and it
has a few problems (on top of the segfault issue).​
with the caveats from above taken care of, though, it should work.

axel.

Thank you, Axel for helping me. It works now!

Hi Axel,

Yes I found that out just after sending the email. However, I ran into another error after correcting the file which says:
Invalid fix qeq parameter file

param file:

1 8.5 17.99 0.0 0.0 0.0

2 5.32 14.87 0.0 0.0 0.0

Hello everyone,
I am simulation water box with only 3 SPC water molecules. I want to set charge with fix qeq/point. However, LAMMPS showed segmentation fault when fix qeq/point was invoked. I simulated the water with both bonded and non-bonded (O,H don’t have explicit bond). But types of simulations gave me segfault. Here’s my code:

units real
atom_style full
boundary p p p
newton on
dimension 3

read_data wat.data

fix 1 all qeq/point 1 3.1 1.0e-6 10 param.wat

run 0

param.wat file:
1 8.5 17.99

2 5.32 14.87

​your parameter file has 3 entries per line, however, 6 per line are required
http://lammps.sandia.gov/doc/fix_qeq.html

axel.