I have a few embarrassingly basic questions about USPEX and job submission. Here goes...
- #!/bin/bash
- #@ output = test.out
- #@ error = test.err
- #@ job_type = MPICH
- #@ node = 1
- #@ tasks_per_node = 4
- #@ class = Small
- #@ environment = COPY_ALL
- #@ queue
- mpirun -n 4 vasp > log
Thanks in advance.
Hi.,
Which version of USPEX are u using? USPEX file is a script file, USPEX.m is a matlab file and when you run USPEX script file it runs the USPEX.m using matlab based on which function you are interested in to use (Ex. USPEX, META, PSO, etc). In brief, USPEX uses the MATLAB to generate the structures based powerful evolutionary algorithms and variation operators (see the manual for more details) and it uses the external (ab-initio) codes vasp (in your case) to do local optimization to find out the global minimum energy and meta stable structures. I am not aware of llsubmit. If your using latest version of USPEX then you can just check using the following command USPEX -r and it will perform first generation of structures using MATLAB and you can realize the same by looking at the OUTPUT.txt and log files based on your INPUT.txt. Hope this will be helpful.
Thank you Yedukondalu Neelam, but I've more doubts. I'm clear about the meaning and usage of various files now, but I still can't run the code somehow. I keep getting an error about ion distances when I run Example 01. Can you please help me. Attaching relevant files herewith.
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