[CPMD-list] The parallel CPMD run

[Axel Kohlmeyer]

On Thu, 25 Mar 2004, Weiqiao Deng wrote:

WD> Dear all,
WD> 
WD> First thanks go for the previous information on this board so that I can
WD> compile the parallel execute CPMD smoothly. 
WD> 
WD> Right now, I have some questions about running errors.
WD> 

ok, first some comments on your submit script, that have
nothing to do with your problem, but should be considered anyway.

WD> Here is my script file:
WD> 
WD> #PBS -l nodes=2 
WD> #PBS -q workq at borg 
WD> #PBS -N cpmd_wat32 
WD> #!/bin/bash 

for this to work properly you have to put the

#!/bin/bash 

line first and put a single pound sign '#' there
instead (as this stops the PBS from searching for
further directives in the rest of the script).


WD> cd /ul/weiqiao/CPMD-3.7.2/cpmd-test/std/wat32

WD> 
WD> /ul/weiqiao/mpich-1.2.5.2/bin/mpirun -np 2 
WD> /ul/weiqiao/CPMD-3.7.2/EXEC/cpmd.mpi inp-1 > wat32-opt.out (1 line)
WD> 
WD> It died only in 1 second. Here is output errors: 
WD> borg{weiqiao}495 % more wat32-opt.out 
WD> p0_14298:  p4_error: Child process exited while making
WD> connection to remote process on borg: 0 

it seems as you cannot connect to the individual nodes
without a password, which is a prerequisite for starting
a parallel job, or the individual processes cannot initiate
a tcip/ip connection.

WD> 
WD> Is there anything I can do? Thanks a lot.


can you run parallel jobs interactively?
is the mpich package, that you have installed, aware of
the PBS node assignment? do you have a node named 'borg'?
does this machine have a firewall installed? most linux 
distributions do this by default nowadays, but it is not
very useful for clusters.

axel kohlmeyer.

WD> 
WD> For compiling, I downloaded the mpich-1.2.5.2/ at my directory and compile
WD> it by using pgf90 that is same compiler I used on cpmd compiling. the
WD> option I used is PC-PGI-MPI with correct directories. The compiling
WD> processing is smooth.


WD> I will appreciate it if you can give any clues. Thanks a lot.
WD> 
WD> Weiqiao
WD> 
WD> 
WD> _______________________________________________
WD> CPMD-list mailing list
WD> CPMD-list at cpmd.org
WD> http://www.cpmd.org/mailman/listinfo/cpmd-list
WD> 
WD> 

-- 


=======================================================================
Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================