Dear all,

I’m a little confused about the computation of total evdwl and ecoul. The output file results in “pe/mol/tally” and "thermo_style " are different.

In my system ,there are a,b,c and d.

The output of thermo_style evdwl ecoul is 31034.856 and -76830.515

The output of pe/mol/tally is the following:

compute apair a pe/mol/tally a

0 298315 17478.33529 -99421.15882

compute bpair b pe/mol/tally b

1446.858824 19150.07647 -15496.78824 32.20585882

compute cpair c pe/mol/tally c

27.93761176 272.8468824 -372.8372941 -199.7706471

compute dpair d pe/mol/tally d

22174 -247652 255.4768824 -2363.910588

compute allpair all pe/mol/tally all

23648.79412 70086.41765 7358.913529 -146867.5294

In addition, I use formula E=Etotal-(Ea+Eb+Ec+Ed) to calculate the results as follows

0 0 5494.726882 -44914.89521

Why the evdwl and ecoul results calculated by “pe/mol/tally” do not correspond to “thermo_style”?

(From the manual and mail list,

Compute *pe/mol/tally* calculates a global 4-element vector containing (in this order): *evdwl* and *ecoul* for intramolecular pairs and *evdwl* and *ecoul* for intermolecular pairs)

Looking forward to your reply. Thank you very much

Sincere regards to you

ZZ