Lammps gpu error on cray XC40

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1

Dear lammpsusers,

I have installed lammps gpu with 30Jul16 version. I tested gpu with lj
example in bench folder. It ran with out errors.

but when i ran a simulation of orcinol it is showing the foolowing error

_pmiu_daemon(SIGCHLD): [NID 00109] [c0-0c1s11n1] [Fri Sep 16 15:48:58
2016] PE RANK 0 exit signal Illegal instruction
Application 1185736 exit codes: 132

is it because of fftw? (i am suspecting it because it worked well for lj)

can any one comment on this..

RAVI KUMAR REDDY A
IISc Bangalore

2

Dear lammpsusers,

I have installed lammps gpu with 30Jul16 version. I tested gpu with lj
example in bench folder. It ran with out errors.

but when i ran a simulation of orcinol it is showing the foolowing error

_pmiu_daemon(SIGCHLD): [NID 00109] [c0-0c1s11n1] [Fri Sep 16 15:48:58
2016] PE RANK 0 exit signal Illegal instruction
Application 1185736 exit codes: 132

is it because of fftw? (i am suspecting it because it worked well for lj)

impossible to say with this. the error indicates that something that
is linked into your executable was compiled with optimization for a
different CPU than you are running on.
without trapping the failing instruction in a core dump or a debugger
and getting a stack trace, it is impossible to say for certain which
part of the executable is causing this.
you should review your compilation flagss and ask your local HPC
staff, that are operating that cray machine, for assistance.

also, if you suspect the FFT library, then it would have no relation
at all to the GPU package. the GPU package doesn't use FFTs at all.
indeed, there is no indication in what you quote, that any GPU code is
causing issues here.

axel.