Hello,
I am running into an error I don’t seem to understand how to fix.
I am working with a water, graphene and molecule system. I am trying to perform npt calculations excluding the graphene. I receive the error
"ERROR on proc 4: Bond atoms 8 7 missing on proc 4 at step 1000 (…/neigh_bond.cpp:65)
ERROR on proc 6: Bond atoms 9 8 missing on proc 6 at step 1000 (…/neigh_bond.cpp:65)”
I have attached the input file,potentials, data file and .out file for the error. And guidance is much appreciated.
Thanks,
Michael Goytia
Graduate Student
University of Utah Chemistry Department
in.linkerrun (4.07 KB)
link_graph_water.data (230 KB)
out.394520 (4.9 KB)
linker_mW.sw (20.8 KB)
Hello,
I am running into an error I don’t seem to understand how to fix.
I am working with a water, graphene and molecule system. I am trying to
perform npt calculations excluding the graphene. I receive the error
"ERROR on proc 4: Bond atoms 8 7 missing on proc 4 at step 1000
(../neigh_bond.cpp:65)
ERROR on proc 6: Bond atoms 9 8 missing on proc 6 at step 1000
(../neigh_bond.cpp:65)”
I have attached the input file,potentials, data file and .out file for the
error. And guidance is much appreciated.
have you considered the guidance that the LAMMPS code is already giving you?
WARNING: Using a manybody potential with bonds/angles/dihedrals and
special_bond exclusions (../pair.cpp:207)
WARNING: More than one fix rigid (../fix_rigid.cpp:648)
WARNING: More than one fix rigid (../fix_rigid.cpp:648)
WARNING: One or more atoms are time integrated more than once
(../modify.cpp:264)
all of these can be indications of serious problems since MD
simulations strictly follow the GI-GO principle (= garbage in, garbage
out).
"losing" bonds is a logical secondary symptom.
axel.