simulation works in vacuum.
what information do you need more?
an input deck that can be run.
the problem is most likely in the parts you left out.
axel.
Dear Axel,
i am attaching my input file and data file.i couldn’t fix it.i would appraciate if you could also check.
Aysun Itai
cnt-gt1.in (2.42 KB)
cnt-gt1.data (169 KB)
this input doesn't work at all.
fix energy gt1 ave/time 1 1 500 c_pe c_ke c_temp file energy.profile
ERROR: Compute ID for fix ave/time does not exist (fix_ave_time.cpp:179)
...and when i fix that problem, i get:
WARNING: Neighbor exclusions used with KSpace solver may give
inconsistent Coulombic energies (neighbor.cpp:411)
Setting up run ...
ERROR: Bond/angle/dihedral extent > half of periodic box length (domain.cpp:590)
...and when i fix that problem, i get:
WARNING: Neighbor exclusions used with KSpace solver may give
inconsistent Coulombic energies (neighbor.cpp:411)
Setting up run ...
ERROR: Bond/angle/dihedral extent > half of periodic box length (domain.cpp:590)
--------------------------------------------------------------------------
mpirun noticed that the job aborted, but has no info as to the process
that caused that situation.
--------------------------------------------------------------------------this means that likely your data file is not set up correctly.
i don't have the time to fix all that. how does this input work at all???
FYI, visualizing your data file in VMD shows that there
is one very long bond across the box, which confirms
that your data file is incorrect.
axel.