Program name not specified in the command line.

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1

Hi,
I am trying to do neb. I get this error Missing: program name which means a program name is not specified in the command line. Whats a program name? Could anyone give me an example please…

Regards,
Saketh.

2

Hi,
I am trying to do neb. I get this error Missing: program name which means a
program name is not specified in the command line. Whats a program name?
Could anyone give me an example please..

this cannot be coming from lammps. more likely you
made a mistake when using mpirun.

this certainly has nothing to do with NEB.

impossible to give advice without seeing what you have done.
perhaps you ask somebody locally that has experience in
running parallel programs for advice on how to do that.

cheers,
    axel.

3

Dr.Kohlmeyer,
Please find below my batch file which I run using qsub.

#PBS -l walltime=02:20:00
#PBS -l nodes=1:ppn=4
#PBS -N Example
#PBS -S /bin/bash
#PBS -j oe
##PBS -m ae

module load lammps-8Jun11
cd $HOME/Silica/SilicaNEW/Minimizations/NEB/NEB1
pbsdcp runscriptwithoutOatoms.txt $TMPDIR ** Lammps input script with all the required neb commands etc., Presumably irrelevant since neb’s not causing this.
pbsdcp configforrunwithoutOatoms.txt $TMPDIR ** File with initial atom positions
pbsdcp coords.final $TMPDIR ** File with the final atom positions
pbsdcp SiO.tersoff $TMPDIR
cd $TMPDIR
#time lammps <runscriptwithoutOatoms.txt> report_exmp
mpiexec -np 2 lammps <runscriptwithoutOatoms.txt> report_exmp.txt ** This may be whats creating the problem.

cp . $HOME/Silica/SilicaNEW/Minimizations/NEB/NEB1/Output

I qsub the above script.

Regards,
Saketh.

4

Dr.Kohlmeyer,
Please find below my batch file which I run using qsub.
#PBS -l walltime=02:20:00
#PBS -l nodes=1:ppn=4
#PBS -N Example
#PBS -S /bin/bash
#PBS -j oe
##PBS -m ae
module load lammps-8Jun11
cd $HOME/Silica/SilicaNEW/Minimizations/NEB/NEB1
pbsdcp runscriptwithoutOatoms.txt $TMPDIR ** Lammps input script with all
the required neb commands etc., Presumably irrelevant since neb's not
causing this.
pbsdcp configforrunwithoutOatoms.txt $TMPDIR ** File with initial atom
positions
pbsdcp coords.final $TMPDIR
** File with the final atom positions
pbsdcp SiO.tersoff $TMPDIR
cd $TMPDIR
#time lammps <runscriptwithoutOatoms.txt> report_exmp
mpiexec -np 2 lammps <runscriptwithoutOatoms.txt> report_exmp.txt **
This may be whats creating the problem.
cp *.* $HOME/Silica/SilicaNEW/Minimizations/NEB/NEB1/Output
I qsub the above script.

these things are site specific. i cannot help you with that.
please contact the system administrator of your site.

is there an executable called "lammps" on the compute nodes?

independent of your script itself, i don't see any
-partition flag. neb calculations require the use of
partitions. but you don't get even that far.
also, you request 4 processors per node, but
explicitly use only 2. again, talk to your local
system admin or manager, those will have to
tell you how to run correctly on that specific
machine. i can tell you how to run on the
machines that i manage, but that would be
very different.

axel.