ORCA

Description
	ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects.
Site	Version (Latest: v2.8.0)	Notes
ngs.rl.ac.uk	v2.7.0, v2.8.0 (2.7.0)	Serial only

On this page:

1. License
2. Running on the NGS (general)
   • Submission of a serial job using the UI-WMS
   • Submission of a serial job using the NGS portal
   • Submission of a serial job using Globus
3. Further Information

License

ORCA is licensed software. You muest register with the ORCA web site first and have agreed to their license conditions before you can use ORCA on the NGS. Please place a copy of the latest x86_64 binaries package from the ORCA web site in your NGS account home directory on ngs.rl.ac.uk then contact the NGS helpdesk to gain access to the preinstalled copy of ORCA (or use the binaries from your own copy).

Users of this application should credit the code authors and the NGS accordingly and where applicable the specific site where the code is installed, when publishing work using NGS resources.

Running the Application on the NGS (General)

ORCA has both parallel (openMPI) and serial versions. The versions table above indicates which versions are available at the NGS sites which have ORCA installed. Sample input files can be found on ngs.rl.ac.uk eg at

gsiftp://ngs.rl.ac.uk:2811/apps/orca/examples/orca1.inp

• Submission of a serial job Using the UI/WMS

  To submit a serial ORCA job via the WMS, login to the UI and create a JDL file (named orca.jdl) as below, replacing your ngs ID on the UI for ngsxxxx and location of input and output files on the UI (ngsui03.ngs.ac.uk) for /home/ngsxxxx/abc, then submit using:

  glite-wms-job-submit -o jobIDs -a orca.jdl

  Type = "Job";
  JobType = "normal";
  Executable = "/usr/ngs/ORCA"; 
  Arguments = "orca orca1.inp"; 
  StdOutput = "std.out"; 
  StdError = "std.err"; 
  Myproxyserver= "myproxy.ngs.ac.uk"; 
  InputSandbox = {"orca1.inp"}; 
  InputSandboxBaseURI = "gsiftp://ngsui03.ngs.ac.uk:2811/home/ngsxxxx/abc"; 
  OutputSandbox = {"std.err","std.out"}; 
  OutputSandboxBaseDestURI = "gsiftp://ngsui03.ngs.ac.uk:2811/home/ngsxxxx/abc"; 
  Requirements = (      
       member("NGS-UEE-ORCA", other.GlueHostApplicationSoftwareRunTimeEnvironment)
  );
  Rank = other.GlueCEStateFreeCPUs;
  ShallowRetryCount = -1;

  • This runs the default version. To run 2.8.0 replace "ORCA" by ORCA_2_8_0 for both executable and Requirements.
• NGS Web Portal Submission

  After logging in to the NGS portal, select the "ORCA" template under the " Chemistry" category and make the amendments appropriate for your specific job. Read the description page of the template for further details. Currently there is only a serial job submission template.

• Submission Using Globus

  Eg To submit an ABC job use the following command (one line. You should not include the backslashes):

  globus-url-copy -cd -rp file:///$PWD/orca1.inp gsiftp://ngs.rl.ac.uk/home/ngsxxx/orca1.inp
  globusrun -b -r ngs.rl.ac.uk/jobmanager-lsf '(executable=/usr/ngs/ORCA) \
  (arguments=orca orca1.inp)(jobType=single)(stdout=orca1.out)(stderr=orca1.err)'
  or
  globus-job-run ngs.rl.ac.uk/jobmanager-lsf -d orcatest \
    /usr/ngs/ORCA orca orca1.inp
  globus-url-copy -rp gsiftp://ngs.rl.ac.uk/home/ngsxxxx/orca1.out file:///$PWD/orca1.out

  • This runs the default version. To run 2.8.0 use ORCA_2_8_0 instead of ORCA

Further Information

Anything else the user needs to know should go here i.e.:

• ORCA website home page
• User documentation Download
• ORCA Forum