Hi,
I've compiled the parallel version of Siesta and have been attempting to use
input files from the Tests directory. I am using a cluster. However, whenever I
try to use multiple processors, Siesta fails to run properly and I get an error
saying "Atom options can only be used by master node" and "ERROR STOP from
Node: 0".
Here's what I get when I try to use the h2o.fdf file in the Tests directory:
Siesta Version: SIESTA_VERSION
Architecture : SIESTA_ARCH
Compiler flags: FFLAGS
PARALLEL version
* Running on 2 nodes in parallel
Start of run: 18-JUN-2013 17:08:04
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file ****************************
SystemName Water molecule
SystemLabel h2o
NumberOfAtoms 3
NumberOfSpecies 2
MeshCutoff 50 Ry
%block ChemicalSpeciesLabel
1 8 O # Species index, atomic number, species label
2 1 H
%endblock ChemicalSpeciesLabel
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0.000 0.000 0.000 1
0.757 0.586 0.000 2
-0.757 0.586 0.000 2
%endblock AtomicCoordinatesAndAtomicSpecies
save-rho T
save-delta-rho T
save-total-potential T
save-neutral-atom-potential T
save-hs T
************************** End of input data file *****************************
reinit: -----------------------------------------------------------------------
reinit: System Name: Water molecule
reinit: -----------------------------------------------------------------------
reinit: System Label: h2o
reinit: -----------------------------------------------------------------------
Atom options can only be used by master node
ERROR STOP from Node: 0
Atom options can only be used by master node
ERROR STOP from Node: 0
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun has exited due to process rank 0 with PID 23406 on
node argon.theory.northwestern.edu exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
--------------------------------------------------------------------------
Everything works fine when I use just a single processor, however.
I've played around a lot with my arch.make file, but most changes I make have
no impact whatsoever. I've tried using different versions of openMPI, but
Siesta still compiles successfully every time, and I get this error every time
I try to use more than one processor.
Any ideas?
Thanks!
