Error in running EX33

[DAICHI KATO]

Dear team,

Could you please help with this error?

I’m trying EX33 using Ubuntu20 on my PC.

Although generation of twenty structure (CalcFold*, * = 1-20) and structure optimization by Quantum Espresso succeeded (the calculation converged), the calculation seems to stop before second generation.

As a result, only /result1 folder is generated (no result2, result3, etc ) and OUTPUT.txt seems to be incomplete.

(The last line of /result1/OUTPUT.txt is as follows;

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

)

I found /CalcFold*/log.error says;

    /var/lib/slurm-llnl/slurmd/job00004/slurm_script: 10: module: not found

    Invalid MIT-MAGIC-COOKIE-1

And also, when I start USPEX -r, the message include ; 

/bin/bash: synclient: command not found

This message may also be relevant with my problem.

Could you give me any idea to solve this?

Best,

Daichi

[DAICHI KATO]

 USPEX is v10.4.

I noticed my problem may be the same as the previous one (following), but this is also not solved yet.

https://groups.google.com/g/uspex/c/68QRRTnvPac

2021年2月18日木曜日 13:09:23 UTC+9 DAICHI KATO:

[Dmitry Volkov]

Dear Daichi,

Thank you for trying USPEX! I may suggest you try the following steps:

 

1. Create any file (i.e. jobscript.sh) with the code:

#!/bin/bash

while [ ! -f ./USPEX_IS_DONE ]; do

date >> log

USPEX -r >> log

sleep 600

done

2. make it executable cmod +x  jobscript.sh

3. issue the command ./jobscript.sh.

Generally, this approach will allow continuing calculations in a loop until the successful completion.

Regarding your other notes:

"As a result, only /result1 folder is generated (no result2, result3, etc ) and OUTPUT.txt seems to be incomplete."

All the results of your calculation will appear inside the results1 directory. So you have to expect folders generation1, generation2, generation3, etc., inside results1 as a consequence of smoothly going calculations as well as a summary file OUTPUT.txt

Directories named results2, results3, and so on might appear in case when you are running the same calculations in the same working directory without issuing USPEX --clean. It might be useful in case you wanna check if stochastic algorithm USPEX reaches the same results in different runs and compare them.

"And also, when I start USPEX -r, the message include ; 

/bin/bash: synclient: command not found

This message may also be relevant with my problem."

This message does not affect calculations and in general, it's ok to have it.

Good luck and best wishes!

[DAICHI KATO]

It worked!

Thank you very much!

2021年2月26日金曜日 18:12:14 UTC+9 volkov...@gmail.com: