Dear Axel,
I appreciate all of your advice to me up to now. I checked the input file precisely, but I did not find any atom with no charge. I do not know what the problem is about the kspace. How can I fix this error and the other one titled “WARNING: One or more atoms are time integrated more than once (…/modify.cpp:279)”? what reason can cause the last warning?
Another question is about using all in GCMC. I used it because, as far as I read, the reservoir and adsorbent should have equal chemical potential and temperature. Do I misunderstand? It means in my case GCMC just should be applied for CO2 molecule atoms?
Thank you so much.
Best regards,
Mina
Dear Axel,
I appreciate all of your advice to me up to now. I checked the input file precisely, but I did not find any atom with no charge.
LAMMPS would not warn, if this was the case. the code to check this is
rather trivial and i have reviewed it multiple times over the (many)
years that i work with LAMMPS. i trust it, but you have not provided
any convincing evidence, that you are correct. thus is is most likely,
that you are wrong.
I do not know what the problem is about the kspace. How can I fix this error and the other one titled "WARNING: One or more atoms are time integrated more than once (../modify.cpp:279)"? what reason can cause the last warning?
this message has been discussed many times on this mailing list and
also is explained in the manual. please help yourself to check it out
in either the manual or the mailing list archives. given the time you
are subscribed to the LAMMPS mailing list, you should by now expect
that people will tell you this if you have not done the proper
research *before* asking.
Another question is about using all in GCMC. I used it because, as far as I read, the reservoir and adsorbent should have equal chemical potential and temperature. Do I misunderstand? It means in my case GCMC just should be applied for CO2 molecule atoms?
sorry, i don't have the time or the experience to teach you how to do
GCMC correctly. you have to find a suitable tutor. it is a bad idea to
start GCMC calculations without proper tutoring.
axel.
Dear Axel,
Thank you for your help. I found the reason of the error in other mailing lists.
Best regards,
Mina
Dear Axel,
Thank you for your help. I found the reason of the error in other mailing lists.
which "error"? you only showed warnings.
out of curiosity: which other mailing lists?
...and why didn't you search for it right away, but instead posted here first?
you will only upset people by asking questions that you should not need to ask.
axel.
I apologize for that. I mean the warning of “WARNING: One or more atoms are time integrated more than once (…/modify.cpp:279)”. It has been discussed before in lammps mailing list. I used both of fix rigid/small and fix gcmc for CO2 atom. Thank you.
Regards,
Mina