I installed LAMMPS code in ORNL cluster "Jaguar" (Cray XT4). Program run very well . But for class II style, progam fail and it gives WARNING
WARNING: Dihedral problem
WARNING: Improper problem
Whereas i also installed the program on another machine NERSC (Franklin CRAY XT4) with same compiler. I also used same input to run the code and Code executed without any problem.
MY question is why in one machine program gave these error and in another it worked without any problem??
I think since code is running in Franklin with input that i used, I do not think that there is any problem in input file.
Maybe somebody can give me advice that what should i do?
THank you
Sefa
Sefa Dag
Postdoctorate Research Associate
Scientific Computing Group
Lawrence Berkeley National Laboratory
One Cyclotron Road
Berkeley, CA 94720
Mail Stop : 50F
I installed LAMMPS code in ORNL cluster "Jaguar" (Cray XT4). Program run very well . But for class II style, progam fail and it gives WARNING
WARNING: Dihedral problem
WARNING: Improper problem
Whereas i also installed the program on another machine NERSC
(Franklin CRAY XT4) with same compiler. I also used same input to
run the code and Code executed without any problem.
MY question is why in one machine program gave these error and in
another it worked without any problem??
i assume you have the identical (up-to-date) source code.
have you checked, that you have the same compiler _version_?
and the same OS level version?
also, you should make sure that you use gcc/g++ as the
underlying compiler, as the default PGI c++ compiler
is quite slow and tends to have more bugs than gcc.
The warning occurs b/c an individual dihedral has a funky
conformation, e.g. 4 linear atoms. It's possible the
tolerance test for the warning could give a slightly different numerical
answer on different machines.