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orca [2016/08/16 19:27]
pwolinsk created
orca [2016/08/16 19:32]
pwolinsk
Line 7: Line 7:
  
 === Example input file === === Example input file ===
-Orca-serial.inp+Orca-example.inp
 <​code>​ <​code>​
 ! BP86 def2-SVP Opt  ! BP86 def2-SVP Opt 
Line 23: Line 23:
 <​code>​ <​code>​
 #PBS -q debug16core #PBS -q debug16core
-#PBS -l nodes=**1**:ppn=16+#PBS -l nodes=1:​ppn=16
  
 module load gcc/4.6.3 openpmi/​1.6.5 orca module load gcc/4.6.3 openpmi/​1.6.5 orca
  
-orca Orca-serial.inp >Orca-serial.log+orca orca-example.inp >orca-serial.log
 </​code>​ </​code>​
  
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 === Parallel job === === Parallel job ===
-Rename ​the orca-serial.pbs script ​to orca-parallel-32.pbs and modify the parameter **nodes=2** to ask the scheduler for 2 nodes instead of 1 Also specify the full path to the orca executable (both changes are in bold font)+Add the ** %pal nprocs=32 end ** directive block to the orca-example.inp file, to instruct ​orca to launch ​32 processes across all nodes assigned ​to the job.
  
 <​code>​ <​code>​
-#PBS -q debug16core +! BP86 def2-SVP Opt  
-#PBS -l nodes=**2**:​ppn=16+%pal 
 +nprocs 32  
 +end 
 +BP86 is here the method (DFT functional),​ def2-SVP is the basis set and Opt is 
 +# the jobtype (geometry optimization). Order of the keywords is not important.
  
-module load gcc/4.6.3 openpmi/1.6.5 orca +*xyz 0 1 
- +H 0.0 0.0 0.0 
- +H 0.0 0.0 1.0 
-**/​share/​apps/​orca_3_0_3_linux_x86-64/​**orca Orca-serial.inp >​Orca-parallel-32.log+*
 </​code>​ </​code>​
  
 +Rename the orca-serial.pbs script to orca-parallel-32.pbs and modify the nodes parameter **nodes=2** to ask the scheduler for 2 nodes instead of 1.  Also specify the full path to the orca executable **/​share/​apps/​orca_3_0_3_linux_x86-64/​orca**
  
 <​code>​ <​code>​
Line 58: Line 63:
 module load gcc/4.6.3 openpmi/​1.6.5 orca module load gcc/4.6.3 openpmi/​1.6.5 orca
  
-/​share/​apps/​orca_3_0_3_linux_x86-64/​orca ​Orca1.inp >Orca1.log+/​share/​apps/​orca_3_0_3_linux_x86-64/​orca ​Orca-serial.inp >Orca-parallel-32.log
 </​code>​ </​code>​
 +
 +And to submit the job to the queue
 +<​code>​
 +razor-l1:​pwolinsk:/​ORCA-examples$ qsub orca-parallel-32.pbs
 +</​code>​
 +
 +This orca job will start 16 processes on the first node and 16 more processes on the second node assigned to the job.
  
  
  
  
orca.txt · Last modified: 2016/08/16 19:32 by pwolinsk