cd $WIENROOT
edit parallele_options and set USE_REMOTE and MPI_REMOTE to zero.
Then there is no ssh anymore. (But you can use only one node for k-parallel)
Regards
Am 16.06.2018 um 12:02 schrieb venkatesh chandragiri:
Dear Prof. Gavin,
I am using slurm based environment for running the jobs. I have attached
the typical script I made to submit the job. Although, I kept export &
source of LD_LIBRARY_PATH and path to the compilervars.sh, I have also
source them again by keeping them in separate "myenev" file.
===================
#!/bin/bash -l
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=24
#SBATCH --job-name=MnSb2
#SBATCH --output=out%j.txt
#SBATCH --uid=renwei
#SBATCH --partition=sz-renwei
export OMP_NUM_THREADS=1
export PATH="/THFS/home/renwei/softwares/anaconda2/bin:$PATH"
export
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/opt/intel/composer_xe_2013_sp1.3.174/compiler/lib/intel64
export
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/intel64
export
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/home/renwei/venky/soft/libxc/lib
export
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/home/renwei/venky/soft/fftw/lib
export
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/impi/5.0.2.044/intel64/lib
<http://5.0.2.044/intel64/lib>
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/lib64
export WIENROOT=/THFS/home/renwei/venky/soft/wien2k
source /THFS/opt/intel/composer_xe_2013_sp1.3.174/bin/compilervars.sh
intel64
source /THFS/opt/intel/composer_xe_2013_sp1.3.174/bin/ifortvars.sh intel64
source /THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/bin/mklvars.sh intel64
source /THFS/opt/intel/impi/5.0.2.044/intel64/bin/mpivars.sh
<http://5.0.2.044/intel64/bin/mpivars.sh> intel64
source myenev
===================
script to generate .machines file
=====================
wien2k=`runsp_lapw -NI -i 200 -ec 0.00001 -cc 0.0001 -p`
srun $wien2k
===============================================================
The calculations are running on user account named "renwei" and we have
a group of students who are using the same account by creating separate
folders into it. Wien2k was installed in my local folder
"venky/soft/wien2k" and calculations are doing from "venky/wien2k_sim/MnSb".
This renwei account already contain the .ssh folder . This folder have
both "id_rsa.pub" and "authorized_keys" files. The content of id_rsa.pub
file is already copied into authorized_keys file.
After following your statement in earlier mail , the permission to the
authorized_keys was look like
-rw-r----- authorized_keys
-rw-r--r-- id_rsa.pub
I did ssh of one of the node, it do not prompt me to password as given
below.
[renwei@ln3 ~]$ ssh cn308
Last login: Sat Jun 16 01:20:03 2018 from ln3-gn0
-bash: manpath: command not found
[renwei@cn308 ~]$
Now after doing all these, the error still persists.
venkatesh
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--
--------------------------------------------------------------------------
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW:
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