Hi all,
I want to use ExTeP potential in the pair_style hybrid with other potentials like airebo potential. I slightly modified the in.extep-bn file which is in the example folder. I added another layer of carbon atoms and changed the potential to be a hybrid of extep and airebo. However, an error Insufficient spline parameters in potential file (../pair_extep.cpp:645) happened after reading the line pair_coeff * * extep BN.extep B N NULL. I have searched in the section 13. Errors of the doc page but unfortunately it seems there is no description of this kind of error. If I use the tersoff potential instead of extep, the script works well. Is extep potential is not compatible with pair_style hybird? Or is there something wrong with my input file?
By the way, if I use ZBL potential instead of airebo potential, it terminated with the same error message. My lammps version is 22 Aug 2018. Could you please tell me how to fix this problem?
Please find attached the input and the data file.
Any help would be much appreciated!
Best Regards,
Liu
in.extep-bn_hybrid (1.06 KB)
initial.data (268 KB)
log.lammps (1.1 KB)
Hi all,
I want to use ExTeP potential in the pair_style hybrid with other potentials like airebo potential. I slightly modified the in.extep-bn file which is in the example folder. I added another layer of carbon atoms and changed the potential to be a hybrid of extep and airebo. However, an error Insufficient spline parameters in potential file (../pair_extep.cpp:645) happened after reading the line pair_coeff * * extep BN.extep B N NULL. I have searched in the section 13. Errors of the doc page but unfortunately it seems there is no description of this kind of error. If I use the tersoff potential instead of extep, the script works well. Is extep potential is not compatible with pair_style hybird? Or is there something wrong with my input file?
By the way, if I use ZBL potential instead of airebo potential, it terminated with the same error message. My lammps version is 22 Aug 2018. Could you please tell me how to fix this problem?
this issue is corrected by pull request #1494, https://github.com/lammps/lammps/pull/1494, which was merged into the development version of LAMMPS a few days ago.
thus this fix will be included in the next patch release of LAMMPS.
axel.
Dear Axel,
Thanks very much for your reply! I am very looking forward to the next stable release.
Best Regards,
Liu
Dear Axel,
Thanks very much for your reply! I am very looking forward to the next stable release.
we just did a stable release on june 5th (which does not include this change), so it may take a while until the next one.
although, you may get lucky, because we may do an exception and release a stable version in anticipation of the LAMMPS workshop in august, so that new features presented at the workshop can be already available to users.
axel.