On 07/29/2011 03:31 AM, krishna Mohan Grangadhran Prasanna wrote:
its a copy mail:Dear Hongyi But if you replace FIRE with CG, the run will crash.
Yes, it will also crashed in my case when I use FIRE for MD.TypeOfRun, i.e., the following:
MD.TypeOfRun FIRE The crash information are as follows: ------ forrtl: severe (174): SIGSEGV, segmentation fault occurredImage PC Routine Line Source
siesta-3.0-rc2 00000000006CCB06 Unknown Unknown Unknown siesta-3.0-rc2 00000000006CBEA9 Unknown Unknown Unknown siesta-3.0-rc2 00000000006CAE51 Unknown Unknown Unknown siesta-3.0-rc2 000000000069773D Unknown Unknown Unknown siesta-3.0-rc2 0000000000674F39 Unknown Unknown Unknown siesta-3.0-rc2 000000000067FEF7 Unknown Unknown Unknown siesta-3.0-rc2 0000000000561DC3 Unknown Unknown Unknown siesta-3.0-rc2 00000000005597BC Unknown Unknown Unknown siesta-3.0-rc2 000000000057BB55 Unknown Unknown Unknown siesta-3.0-rc2 000000000057BC3A Unknown Unknown Unknown siesta-3.0-rc2 000000000041F7AA Unknown Unknown Unknown libc.so.6 00002B202DF7E184 Unknown Unknown Unknown siesta-3.0-rc2 000000000041F6E9 Unknown Unknown Unknown Exit code -5 signaled from a221 Killing remote processes...MPI process terminated unexpectedly forrtl: error (69): process interrupted (SIGINT) forrtl: error (69): process interrupted (SIGINT) forrtl: error (69): process interrupted (SIGINT) forrtl: error (69): process interrupted (SIGINT) forrtl: error (69): process interrupted (SIGINT) forrtl: error (69): process interrupted (SIGINT) forrtl: error (69): process interrupted (SIGINT) forrtl: error (69): process interrupted (SIGINT) forrtl: error (69): process interrupted (SIGINT) forrtl: error (69): process interrupted (SIGINT) forrtl: error (69): process interrupted (SIGINT) DONE ------- Attached please find the fdf files and the out log file.
please check with the following FDF file (faster SCF guaranteed),
where you can see progressive FIRE step.
Are you getting the same?
Thanks in advance
Krishna
-----------------------------------------------------------------------------------------------------
SystemName 10xGraphene.FinalOPT
SystemLabel 10xGraphene.Final_
NumberOfAtoms 210
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 6 C
2 7 N
%endblock ChemicalSpeciesLabel
%block kgrid_Monkhorst_Pack
1 0 0 0
0 1 0 0
0 0 1 0
%endblock kgrid_Monkhorst_Pack
xc.functional GGA
xc.authors PBE
SpinPolarized F
PAO.BasisSize SZP
PAO.BasisType split
AtomicCoordinatesFormat Ang
LatticeConstant 1.0 Ang
ParallelOverK .true. # F Default value
processorY 4 # 8 Default value
blocksize 8 # 1 Default value
%block GeometryConstraints
position from 23 to 38 0.0 0.0 0.0
position from 43 to 58 0.0 0.0 0.0
position from 63 to 78 0.0 0.0 0.0
position from 83 to 98 0.0 0.0 0.0
position from 103 to 118 0.0 0.0 0.0
position from 123 to 138 0.0 0.0 0.0
position from 143 to 158 0.0 0.0 0.0
position from 163 to 178 0.0 0.0 0.0
position from 201 to 210 0.0 0.0 0.0
%endblock GeometryConstraints
MD.TypeOfRun FIRE # CG is crashing here...
MD.NumCGsteps 500
MD.MaxCGDispl 0.05 Ang
MD.MaxForceTol 0.01 eV/Ang
SCFMustConverge .true.
MaxSCFIterations 500
SolutionMethod diagon
MaxSCFIterations 500
RequireEnergyConvergence .true.
DM.NumberPulay 10
DM.MixingWeight 0.5
DM.Tolerance 1.d-3
%include myFDFpart.fdf
-----------------------------------------------------------------------------------------------------
-- Hongyi Zhao <[email protected]> Institute of Semiconductors, Chinese Academy of Sciences GnuPG DSA: 0xD108493
Sender: LSF System <lsfadmin@a225>
Subject: Job 1404276: <./siesta.lsf> Exited
Job <./siesta.lsf> was submitted from host <inode01> by user <nxuzhs> in
cluster <MagicCube_SC1>.
Job was executed on host(s) <6*a225>, in queue <score>, as user <nxuzhs> in
cluster <MagicCube_SC1>.
<6*a221>
</home/users/nxuzhs> was used as the home directory.
</home/users/nxuzhs/work/Dr.Zhao/NaN_STRUCT_NEXT_ITER/Frelax_fire> was used as
the working directory.
Started at Sat Jul 30 09:26:30 2011
Results reported at Sat Jul 30 09:35:55 2011
Your job looked like:
------------------------------------------------------------
# LSBATCH: User input
./siesta.lsf
------------------------------------------------------------
Exited with exit code 1.
Resource usage summary:
CPU time : 521.86 sec.
Max Memory : 74 MB
Max Swap : 178 MB
Max Processes : 14
Max Threads : 15
The output (if any) follows:
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
siesta-3.0-rc2 00000000006CCB06 Unknown Unknown Unknown
siesta-3.0-rc2 00000000006CBEA9 Unknown Unknown Unknown
siesta-3.0-rc2 00000000006CAE51 Unknown Unknown Unknown
siesta-3.0-rc2 000000000069773D Unknown Unknown Unknown
siesta-3.0-rc2 0000000000674F39 Unknown Unknown Unknown
siesta-3.0-rc2 000000000067FEF7 Unknown Unknown Unknown
siesta-3.0-rc2 0000000000561DC3 Unknown Unknown Unknown
siesta-3.0-rc2 00000000005597BC Unknown Unknown Unknown
siesta-3.0-rc2 000000000057BB55 Unknown Unknown Unknown
siesta-3.0-rc2 000000000057BC3A Unknown Unknown Unknown
siesta-3.0-rc2 000000000041F7AA Unknown Unknown Unknown
libc.so.6 00002B202DF7E184 Unknown Unknown Unknown
siesta-3.0-rc2 000000000041F6E9 Unknown Unknown Unknown
Exit code -5 signaled from a221
Killing remote processes...MPI process terminated unexpectedly
forrtl: error (69): process interrupted (SIGINT)
forrtl: error (69): process interrupted (SIGINT)
forrtl: error (69): process interrupted (SIGINT)
forrtl: error (69): process interrupted (SIGINT)
forrtl: error (69): process interrupted (SIGINT)
forrtl: error (69): process interrupted (SIGINT)
forrtl: error (69): process interrupted (SIGINT)
forrtl: error (69): process interrupted (SIGINT)
forrtl: error (69): process interrupted (SIGINT)
forrtl: error (69): process interrupted (SIGINT)
forrtl: error (69): process interrupted (SIGINT)
DONE
myFDFpart.fdf
Description: application/vnd.fdf
Frelax_fire.fdf
Description: application/vnd.fdf
