Dear Siesta users,
The siesta-3.0.b is installed on CentOS5.2 Linux with Open MPI + MKL
+ ifort compiler. But when I run a sample job(of transiesta) its failing
with following error:
See manual for new split options
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.
--------------------------------------------------------------------------
[compute-0-8.local:06320] [[23062,0],0]-[[23062,1],0] mca_oob_tcp_msg_recv:
readv failed: Connection reset by peer (104)
--------------------------------------------------------------------------
mpirun has exited due to process rank 0 with PID 6325 on
node compute-0-8.local exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
--------------------------------------------------------------------------
The command used is:
/opt/mpi/openmpi/1.3.3/intel/bin/mpirun -np $NSLOTS -x MKL_NUM_THREADS=2 -x
OMPI_MCA_mpi_leave_pinned=0 -x OMPI_MCA_mpi_paffinity_alone=1
/opt/apps/siesta/3.0.b/transiesta < cnt8_0_5u_4tcnq_opt.fdf >
cnt8_0_5u_4tcnq_opt.out
The input file is pasted below:
$ cat cnt8_0_5u_4tcnq_opt.fdf
SystemName cnt_8_0_4tcnq
SystemLabel cnt_8_0_4tcnq
NumberOfAtoms 240
NumberOfSpecies 3
%block ChemicalSpeciesLabel
1 1 H
2 6 C
3 7 N
%endblock ChemicalSpeciesLabel
LatticeConstant 1.00000 Ang
%block LatticeVectors
23.653219 -0.021818 -0.002457
-0.022741 25.123112 0.014052
-0.002304 0.012026 21.490450
%endblock LatticeVectors
MeshCutoff 300 Ry
SpinPolarized .false.
AtomicCoordinatesFormat Ang
AtomicCoordinatesAndAtomicSpecies < cnt8_0_5u_4tcnq.xyz
NetCharge 0.0
PAO.BasisType split
PAO.BasisSize Standard
%block PAO.BasisSize
H DZP
C DZP
N DZP
%endblock PAO.BasisSize
XC.functional GGA
XC.authors PBE
SolutionMethod diagon
DM.MixSCF1 .true.
DM.MixingWeight 0.01 # New DM amount for next SCF cycle
DM.Tolerance 1.d-4 # Tolerance in maximum difference
# between input and output DM
DM.NumberPulay 5 # Number of SCF steps between pulay
mixing
MD.TypeofRun CG
MD.NumCGsteps 500
MaxSCFIterations 50
MD.VariableCell T
WriteDenchar .true.
WriteCoorXmol .true.
DM.usesaveDM .true.
SaveRho .true.
#SaveDeltaRho T
Longoutput .true.
%block k_grid_Monkhorst_Pack
1 0 0 0.0
0 1 0 0.0
0 0 15 0.0
%endblock k_grid_Monkhorst_Pack
As the first line of error says "See manual for new split options", is this
error due to change in input file format or its a compilation problem or
anything else?
Thanks in advance
