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.