799fb284c8
- add a "warn no/yes" keyword/value pair to allow turning of the convergence warning - add a scalar compute to retrieve the number of QEq itration from the fix - update the buck example input to run all QEq methods from a common restart - document changes
23 lines
566 B
C++
23 lines
566 B
C++
|
|
kspace_style pppm 1e-6
|
|
|
|
neighbor 1.0 bin
|
|
neigh_modify delay 0 every 1 check yes
|
|
|
|
group type1 type 1
|
|
compute charge1 type1 property/atom q
|
|
compute q1 type1 reduce ave c_charge1
|
|
group type2 type 2
|
|
compute charge2 type2 property/atom q
|
|
compute q2 type2 reduce ave c_charge2
|
|
variable qtot equal count(type1)*c_q1+count(type2)*c_q2
|
|
variable nqeq equal f_2
|
|
|
|
thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq
|
|
thermo 10
|
|
thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f"
|
|
|
|
timestep 0.0001
|
|
|
|
fix 1 all nve
|