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wiki:sge [2016/08/22 09:52] – [Orca MPI] adminwiki:sge [2017/05/01 09:26] (current) – [Orca MPI] admin
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-====== Using SGE to run jobs at KeckII ======+====== Using SGE to run jobs at Keck Center ======
  
  
  
-<fc #FF0000>All non-interactive jobs on Keck2 workstations must be run through the job queue manager, SGE.</fc> User accounts not complying with this policy will be suspended. Please see this [[http://ctbp.ucsd.edu/computing/wiki/introduction_to_sge_the_queuing_system_on_the_clusters|SGE How-To]] for more details on how to submit a job and also some examples for most common scenarios. +<fc #FF0000>All non-interactive jobs on Keck Center workstations must be run through the job queue manager, SGE.</fc> User accounts not complying with this policy will be suspended. Please see this [[http://ctbp.ucsd.edu/computing/wiki/introduction_to_sge_the_queuing_system_on_the_clusters|SGE How-To]] for more details on how to submit a job and also some examples for most common scenarios. 
  
 All jobs must be submitted from ''w01.keck2.ucsd.edu'' using the ''qsub'' command: All jobs must be submitted from ''w01.keck2.ucsd.edu'' using the ''qsub'' command:
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   * Check on progress of your job in the queue: ''qstat -f ''   * Check on progress of your job in the queue: ''qstat -f ''
  
-===== KeckII scheduling policies =====+===== Keck Center scheduling policies =====
  
 All jobs must be submitted to the SGE queue. It is strictly prohibited to run any non-interactive CPU-consuming jobs outside of the queue. All jobs must be submitted to the SGE queue. It is strictly prohibited to run any non-interactive CPU-consuming jobs outside of the queue.
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 Please note that old files (4 days and older) are regularly purged from ''/scratch''. Please note that old files (4 days and older) are regularly purged from ''/scratch''.
 +
 ===== Setting up account ===== ===== Setting up account =====
  
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 chmod 640 authorized_keys chmod 640 authorized_keys
 </code> </code>
- 
- 
- 
  
 ===== Running CPU intensive jobs ===== ===== Running CPU intensive jobs =====
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 cd $scratch_dir cd $scratch_dir
  
-module load orca +module load orca/3.0.3 
-module load openmpi+module load openmpi/1.6.2
 $ORCA_PATH/orca orca_input.inp > orca_output.out  $ORCA_PATH/orca orca_input.inp > orca_output.out 
  
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 </code> </code>
  
 +Please note that you have to load the appropriate MPI library to use Orca. This is a compatability
 +table between different Orca nad MPI module versions:
 +
 +|orca/4.0.0 | openmpi/2.0.1 |
 +|orca/3.0.3 | openmpi/1.6.2 |
  
  
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 #$ -pe mpi 2 #$ -pe mpi 2
  
-module load openmpi +module load openmpi/2.0.1 
-module load amber+module load amber/16
  
 echo Running on host `hostname` echo Running on host `hostname`
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 ==== Amber ==== ==== Amber ====
  
-The optimal AMBER job configuration for KeckII is to use 1 CPU and 1 GPU per run.+The optimal AMBER job configuration for Keck II is to use 1 CPU and 1 GPU per run.
  
 <code> <code>
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 #$ -l h_rt=12:00:00 #$ -l h_rt=12:00:00
  
-module load nvidia +module load cuda/7.5.18 
-module load amber+module load amber/16 
 export CUDA_VISIBLE_DEVICES=0 export CUDA_VISIBLE_DEVICES=0
  
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 #$ -l h_rt=48:00:00 #$ -l h_rt=48:00:00
  
-module load nvidia +module load namd-cuda/2.11
-module load namd-cuda+
 export CUDA_VISIBLE_DEVICES=0 export CUDA_VISIBLE_DEVICES=0
  
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 ==== Benchmarks ==== ==== Benchmarks ====
  
-These are several GPU benchmarks for CUDA enabled Amber and NAMD which should help you to estimate the Keck2 hardware performance.+These are several GPU benchmarks for CUDA enabled Amber and NAMD which should help you to estimate the Keck Center hardware performance.
  
  
wiki/sge.1471884756.txt.gz · Last modified: 2016/08/22 09:52 by admin