Stopped after first generation when trying T0_Physics_VASP

[cmgwei]

When I test USPEX using T0_Physics_VASP, it stopped after finishing first generation. 

The end of log file shows:

status = Local optimisation finished

I run USPEX with supplied INPUT.txt in local submission mode with the following script:

#!/bin/sh

while true

do

  rm -rf still*

  date >> log

  /share/apps/matlabR2007b/bin/matlab -nosplash -nodesktop -nodisplay -nojvm <USPEX.m >> log

  sleep 60

done

I only modified two parameters in INPUT.txt:

20     : numParallelCalcs (how many parallel calculations shall be performed)

1     : whichCluster (0: no-job-script, 1: local submission, 2: remote submission)

I have changed checkStatus_local.m and  submitJob_local.m and they work perfectly. 

I get a output directory result1. In it, the end of file OUTPUT.txt is 

The script for job submission is prepared seperately in Submission/*_local.m

  20 parallel calculations are performed simutaneously

------------------------------- generation   1 -------------------------------------

  ID   Origin      Composition  Enthalpy(eV)  Volume(A^3)  KPOINTS  SYMMETRY

   1    random    [     4     ]     -21.573     81.89449  [3  4  4]     1

   2    random    [     4     ]     -20.001     62.47455  [4  4  4]    2 

   3    random    [     4     ]     -20.079     72.68079  [3  5  3]    6 

   4    random    [     4     ]     -20.237     69.41998  [4  4  4]   15 

   5    random    [     4     ]     -19.614     77.20944  [3  5  3]    1 

   6    random    [     4     ]     -20.169     65.83305  [4  4  3]    2 

   7    random    [     4     ]     -19.726     69.18269  [4  4  3]   36 

   8    random    [     4     ]     -20.023     74.00470  [4  5  3]    1 

   9    random    [     4     ]     -21.010     79.83892  [3  3  5]   74 

  10    random    [     4     ]     -19.798     81.31639  [4  4  3]    1 

------------------------------------------------------------------------------------

------------------------- Local optimization finished ------------------------------

------------------------------------------------------------------------------------

--------------------------  SUMMARY of Generation   1-------------------------------

-----------------     Correlation coefficient =  -0.9306   -------------------

I do not see result2, result3 etc. 

Could you please help me?

Many thanks

Wei

[Qiang Zhu]

One calculation would only have one results folder. You will not see the results2 if USPEX continues.
It looks like USPEX got stuck in generating structures. Can you send whole directory in .zip or tar.gz format. I need more information to understand what happens.

Best regards,
Qiang

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--

Qiang Zhu (Ph.D)
ESS 365
Department of Geosciences
Stony Brook University
NY 11794-2100

USPEX download Page: http://uspex.stonybrook.edu/

[cmgwei]

Dear Qiang,

I don't know the exact reason, but after I switched to MATLAB 2012b from MATLAB 2007b, the problem no longer showed up. It is quite strange. Maybe some functions have been changed since version 2007b. 

Thanks

Wei

[Qiang Zhu]

I am also using matlab 2012 and 2009 on different platforms. Both versions of matlab work fine for me. I suspect there would be no problem as long as you don't touch the code and still_reading files. At the beginning of each new generation, USPEX might need to take some time to generate structures. Thus the matlab duration at this stage would take a few minutes. You don't need to worry about this. The program will automatically go through. 

Only if you find the still_reading file has not been updates for more than 30 mins, you need to begin to worry about this issue. 

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