User Tools

Site Tools


md_software

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Last revision Both sides next revision
md_software [2016/02/25 19:09]
sjabbari [LAMMPS]
md_software [2016/02/26 09:25]
meesters [LAMMPS]
Line 22: Line 22:
     * URL(s): [[http://​lammps.sandia.gov/​|lammps]]     * URL(s): [[http://​lammps.sandia.gov/​|lammps]]
     * Docs:     * Docs:
-    * Example call(s): +    * Example call(s): To run lammps, you need to provide an input script for example "​in.script"​ and also a a data file that your input script needs to read to start the simulation. In the following example, "​16"​ is the number of cores requested.
- +
-#  +
-     # ​To run lammps, you need to provide an input script for example "​in.script"​ and also a a data file that your input script needs to read to start the simulation. In the following example, "​16"​ is the number of cores requested.+
    
-      
   <code bash>   <code bash>
   mpirun ​ -n 16  -envall lmp_mpi < in.script   mpirun ​ -n 16  -envall lmp_mpi < in.script
Line 33: Line 29:
  
     * LSF considerations (e.g. ''​bsub''​ example): an example of a script for job submission     * LSF considerations (e.g. ''​bsub''​ example): an example of a script for job submission
-      +     <code bash> 
-    ​*''​#​!/​bin/​bash''​ +#​!/​bin/​bash''​ 
-    * '' ​#BSUB -J lammps-test ​     #​jobname ​''​ +#BSUB -J lammps-test ​     #jobname  
-    * '' ​#BSUB -o test.log ​''​ +#BSUB -o test.log  
-    * ''​#BSUB -e  test.err ​''​ +#BSUB -e  test.err  
-    * '' ​#BSUB -q nodeshort ​''​ +#BSUB -q nodeshort  
-    * ''  ​#BSUB -W 300      #runtime in min ''​ +#BSUB -W 300      #runtime in min  
-    * '' ​#BSUB -n  64 ''​ +#BSUB -n  64  
-    * ''​mpirun ​ -n 64  -envall lmp_mpi <​in.fene1000x10 ​''​ +mpirun ​ -n 64  -envall lmp_mpi <​in.fene1000x10  
 +</​code>​
  
  
Line 48: Line 44:
 you can submit the job as ''​bsub < lammps_job.sh ''​ you can submit the job as ''​bsub < lammps_job.sh ''​
    
-    * Please ​download ​all the required modules, before starting to run lammps. +    * Please ​load all the required modules, before starting to run lammps.
- +
- +
- +
- +
- +
     * contact: ''​sjabbari''​ (Institut für Physik)     * contact: ''​sjabbari''​ (Institut für Physik)
  
md_software.txt · Last modified: 2016/03/21 18:04 by milchev