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Difference between revisions of "SW:Zebulon"

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==Description==
 
==Description==
NWChem is an open source high-performance computational chemistry code actively developed by a consortium of developers and maintained by the EMSL located at the Pacific Northwest National Laboratory (PNNL) in Washington State. NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. NWChem software can handle: biomolecules, nanostructures, and solid-state; from quantum to classical, and all combinations; Gaussian basis functions or plane-waves; scaling from one to thousands of processors; properties and relativity. <br/>
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Zebulon is a non-linear finite element solver of the Z-set suite which addresses the whole range of problems arising in structural mechanics. It is jointly developed by École des Mines ParisTech (France), Onera – the French Aerospace Lab, and NW Numerics & Moldeling, Inc (USA). Zebulon may use multi-threading to accelerate material integration and linear system resolution on a single shared memory machine. <br/>
  
For more information, visit the [https://www.nwchem-sw.org/ NWChem Official Website].<br />
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For more information, visit the [http://www.zset-software.com/products/zebulon/ Zebulon Official Website].<br />
Documentation: [http://github.com/nwchemgit/nwchem/wiki NWChem Doc]
 
 
 
==License Information==
 
The code is distributed as open-source under the terms of the Educational Community License version 2.0 (ECL 2.0).
 
  
 
==Loading the Zebulon modules==
 
==Loading the Zebulon modules==
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  #SBATCH --output=ZebulonJob.job.o%J    # Sends stdout to ZebulonJob.job.o[jobID]<br \>
 
  #SBATCH --output=ZebulonJob.job.o%J    # Sends stdout to ZebulonJob.job.o[jobID]<br \>
 
  cd  $SLURM_SUBMIT_DIR                  # Change to the directory where the job was submitted from<br />
 
  cd  $SLURM_SUBMIT_DIR                  # Change to the directory where the job was submitted from<br />
  ml purge                                                            # purge all module<br />
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  ml purge                                                            # purge all module
  ml ZEBULON/z904                                                    # load the modules for ZEBULON/z904 <br />
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  ml ZEBULON/z904                                                    # load the modules for ZEBULON/z904  
 
  ml list                                                            # list the modules loaded <br />
 
  ml list                                                            # list the modules loaded <br />
 
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  export OMP_NUM_THREADS = $SLURM_NPROCS                              # set OMP_NUM_THREADS to the number of cores requested above
  export OMP_NUM_THREADS = $SLURM_NPROCS                              # set OMP_NUM_THREADS to the number of cores requested above <br />
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  Zrun -smp $SLURM_NPROCS $SLURM_SUBMIT_DIR/calcul.inp > $SLURM_SUBMIT_DIR/calcul.out                    # zrun<br />
  Zrun -smp $SLURM_NPROCS calcul.inp > calcul.out                    # zrun<br />
 
 
  exit                                                                # exit when the job is done <br />
 
  exit                                                                # exit when the job is done <br />
  

Revision as of 15:54, 21 June 2021

Zebulon

Description

Zebulon is a non-linear finite element solver of the Z-set suite which addresses the whole range of problems arising in structural mechanics. It is jointly developed by École des Mines ParisTech (France), Onera – the French Aerospace Lab, and NW Numerics & Moldeling, Inc (USA). Zebulon may use multi-threading to accelerate material integration and linear system resolution on a single shared memory machine.

For more information, visit the Zebulon Official Website.

Loading the Zebulon modules

Grace Instructions:

List the versions of Zebulon installed:

mla zebulon

Load a specific ZebulonVersion to setup your environment to run Zebulon:

ml ZebulonVersion

Grace Example Job file

A multicore (48 cores per node) example: (Updated Jun. 5, 2021)

#!/bin/bash
##NECESSARY JOB SPECIFICATIONS
#SBATCH --job-name=ZebulonJob           # Sets the job name to ZebulonJob
#SBATCH --time=2:00:00                  # Sets the runtime limit to 2 hr
#SBATCH --ntasks=48                     # Requests 48 cores
#SBATCH --ntasks-per-node=48            # Requests 48 cores per node
#SBATCH --mem=360G                      # Requests 360GB of memory per node
#SBATCH --error=ZebulonJob.job.e%J      # Sends stderr to ZebulonJob.job.e[jobID]
#SBATCH --output=ZebulonJob.job.o%J     # Sends stdout to ZebulonJob.job.o[jobID]
cd $SLURM_SUBMIT_DIR # Change to the directory where the job was submitted from
ml purge # purge all module ml ZEBULON/z904 # load the modules for ZEBULON/z904 ml list # list the modules loaded
export OMP_NUM_THREADS = $SLURM_NPROCS # set OMP_NUM_THREADS to the number of cores requested above Zrun -smp $SLURM_NPROCS $SLURM_SUBMIT_DIR/calcul.inp > $SLURM_SUBMIT_DIR/calcul.out # zrun
exit # exit when the job is done

To submit the job to the queue, use the following command:

[ NetID@Grace ~]$ sbatch jobscript