Dear all
When I want to simulate a box full of tip4p2005 water molecules I see:
Error: can not compute pppm
P.S. I can simulate the same box when I change the water molecules to TIP3P.
Would you please let me know your advice to solve the problem?
Dear all
When I want to simulate a box full of tip4p2005 water molecules I see:
Error: can not compute pppm
P.S. I can simulate the same box when I change the water molecules to TIP3P.
Would you please let me know your advice to solve the problem?
there must be some mistake or bad parameters in your input.
axel.
here is a part of my input file,
after minimization the error is happened.
units real
neigh_modify delay 2 every 1
variable sDATAname index TIP4P2005
variable sname index ${sDATAname}2016Mar4-LAMMPS2015
################## Styles ######################
atom_style full
bond_style harmonic
angle_style harmonic
pair_style lj/cut/tip4p/long 1 2 1 1 0.1546 8 10
pair_modify mix arithmetic
dihedral_style none
kspace_style pppm/tip4p 1e-5
here is a part of my input file,
after minimization the error is happened.
this mailing list is not a free input file debugging service,
especially not for commonly reported and discussed problems. keep in
mind that people here don't have infinite amounts of time to fix
problems that you could likely correct yourself.
have you looked up the error in
http://lammps.sandia.gov/doc/Section_errors.html and tried the
suggested changes?
the fact that you see the error after minimization should alert you to
another issue. as you have probably noticed, fix shake doesn't work
during minimization. so what can you do to emulate that effect while
minimizing? ignoring this may distort your structure beyond what can
be stably time integrated with your MD settings.
all of these are issues that have been discussed almost to death on
this mailing list. so please make an effort to solve such a frequently
discussed issue with information already available to you in the
manual and from the mailing list archives.
thanks for your understanding,
axel.
Yes. I saw the error section but the suggestions did not help to solve the problem.
Yes. I saw the error section but the suggestions did not help to solve the
problem.
that is what you say. how can we know, that you've applied them
correctly? and completely?
plenty of people have done simulations of the same model with LAMMPS,
so there is no principal issue.
the explanation given in the error section describes the cause of what
triggers the error. it is your job to figure out what it is in your
input that you do (or don't do) that creates the bad situation,
anyway. that is just what everybody has to do when simulations don't
work as expected. with providing only vague information like "it
doesn't help", nobody can make specific suggestions. and you
definitely have exhausted my patience and desire to make an effort to
help without having proper information.
good luck,
axel.