Q-Chem Sun Solaris Version for Sun Grid
Now you can also run Q-Chem version 3.1 on Sun Grid at www.network.com. Simply register as a user to start running Q-Chem calculations.
There are a few steps to follow,
1. You need to prepare two files to submit a job. The Q-Chem input file and the job control file qcjobs.inp. The format of qcjobs.inp is very simple, just one line
-np NPROCS your_input_file your_output_file
NPROCS is the number of processes you want to run the job. Please keep this file in one line, no other lines below or above.
2. Zip your two input files to one package.
3. On network.com your account page, load the zipped package as your data resource.
4. Checkout Q-Chem from Job Catolog, supply the required placehold with the input file you uploaded. Run the job, download the output archive, and check the output in qcinp directory.
Please check Q-Chem manual for availabe parallel jobs. Not all the sample jobs can be run in parallel yet. The PARAJOBS.LIST file provided in the sample archive file lists available sample parallel jobs. For sample jobs not in PARAJOBS.LIST use "-np 1 input_file output_file" in the job control file qcjobs.inp.
An example zip file you can directly upload and run.
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