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How to Run Lammps on Stampede

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How to Run Lammps on Stampede
lammps stampede
Answer
2/19/13 4:48 AM
Hello, everyone,

I just change my Lammps program from Ranger to Stampede.
As usual, I wrote the job file like:
#!/bin/bash
#SBATCH -J myMPI # Job Name
#SBATCH -o myMPI.o%j # Output and error file name
#SBATCH -p development # Queue name
#SBATCH -N 4 # Total num of Nodes requested 16 cores per Node
#SBATCH -n 8 # Total num of mpi tasks requested
#SBATCH -t 01:30:00 # Run time (hh:mm:ss)
ibrun ./lmp_tacc < in.AgCu
and submit it use sbatch command.

However, the error result comes out that:
TACC: Starting up job 222035
TACC: Setting up parallel environment for MVAPICH2+mpispawn.
TACC: Starting parallel tasks...
[c557-802.stampede.tacc.utexas.edu:mpirun_rsh][child_handler] Error in init phase, aborting! (0/4 mpispawn
connections)
TACC: MPI job exited with code: 1

It seems to be a mpi problem.
Can anyone help me to figure out what is the problem ?

Thank you very much!

Ruizhi

RE: How to Run Lammps on Stampede
Answer
2/26/13 9:09 PM as a reply to Anonymous.
Hi Ruizhi,

Do you copy the executable directly from Ranger to Stampede? If so, you need to recompile the code.
We have a system-installed LAMMPS on stampede. Please use "module load lammps". If you need a modified version, we can offer help to build it in your account.

Best,
Xiao
TACC Consulting