Problem with USER-TALLY/ FORCE

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1

please always reply to the mailing list and not only individual people. thanks.

2

Dear Alex, thanks a lot.

I fetched and merged your pull request. I still seem to have a problem, here are my relevant keywords in the input file,

pair_style hybrid lj/cut 13.0 sw tersoff

pair_modify pair sw compute/tally no

pair_modify pair tersoff compute/tally no

pair_modify pair lj/cut compute/tally yes

……

……

compute f56 l5 force/tally l6

dump test l5 custom 10 F_56.dat id c_f56[1]

The interactions between groups l5 and l6 are defined to be lj/cut explicitly using pair_coeff command. The error I get is the same again, “Compute force/tally used with incompatible pair style”. Pair_modify commands seem to go through fine.

Am I missing something? Thanks a lot in advance.

Cheers,

Vikram

3

Dear Alex, thanks a lot.

I fetched and merged your pull request. I still seem to have a problem,
here are my relevant keywords in the input file,

*pair_style hybrid lj/cut 13.0 sw tersoff *

*pair_modify pair sw compute/tally no*

*pair_modify pair tersoff compute/tally no*

*pair_modify pair lj/cut compute/tally yes*

* …..*

*…..*

*compute f56 l5 force/tally l6 *

*dump test l5 custom 10 F_56.dat id c_f56[1]*

The interactions between groups l5 and l6 are defined to be lj/cut
explicitly using pair_coeff command. The error I get is the same again,
“Compute force/tally used with incompatible pair style”. Pair_modify
commands seem to go through fine.

Am I missing something? Thanks a lot in advance.

​no. i think, the error in the compute styles needs to be converted into a
warning.​ i've updated the pull request accordingly.

axel.

4

Thanks a lot, works now. I made some trivial tests and compared with compute group/group command and I get the same results.

Thanks again,

Vikram