Calypso stops after 1 or 10 seconds for 3D systems

[Kashif Hussain]

hello guys, 

Sorry to bother you. 

I have installed Calypso 7.0 with cak.py, which works for 2D systems. However, when I tried this for a 3D system (CN), the job ended after 1 second or 10 seconds automatically. It shows the following error. 

var/spool/torque/mom priv/jobs/120472.master.SC:line 10: module:not foundcommandvar/spool/torque/mom priv/jobs/120472master.SC:line 11:module:commandnot found

I also checked the CALYPSO.log file, only step one is shown. No other files are generated there in the results folder. but in the main folder, it created almost 30 poscars files. 

When I resubmitted the job, which ended after 10 seconds, there were two more files (pso_ini_01, pso_opt_01, etc). 

Please help me to fix this issue. I tried to fix this issue but could not. 

[lbtq656429775]

Hellow Kashif Hussain

 It looks like something wrong with your job-submit script, please check the line 11.

Maybe the pbs system didn't find the calypso.x.

Typically, multiple Python scripts are generated in the folder where the task was submitted after the program is executed

	lbtq656429775
lbtq65...@gmail.com

---- Replied Message ----

From	Kashif Hussain<kashif.h...@gmail.com>
Date	11/9/2023 16:22
To	CALYPSO<Calyp...@googlegroups.com>
Subject	[CALYPSO] Calypso stops after 1 or 10 seconds for 3D systems

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[Kashif Hussain]

Hello, 

Dear Bingtan Li,

Thank you for your quick response. As I already mentioned this is working for 2D but not 3D. However, I attached both scripts. Please see and suggest me your comments so that I can fix this issue. 

1-calypso.sh script is

#!/bin/bash
#PBS -N BN2
#PBS -l nodes=1
#PBS -l walltime=36:00:00
#PBS -q mcg1


cd $PBS_O_WORKDIR

module unload cray-python/3.9
module load cray-python/2.7

 /home/yt6/software/calypso/CALYPSO_x64/bin/calypso.x > calypso.log

2-submit.sh script is 

#/bin/bash

cd $PBS_O_WORKDIR


mpirun -n 28 /opt/software/vasp/vasp.5.4.4/bin/vasp_std > vasp.log 2>&1

[Kashif Hussain]

hello, is there anyone who can help me? I have been facing this issue for one month. 

[296389682]

[Pengyue gao]

Can you send me all the files after you running CALYPSO? Current information is  not enough to solve the problem.  

[lbtq656429775]

Hello, 

Dear Kashif Hussain,

Maybe you could add 2>&1 after calypso.log( /home/yt6/software/calypso/CALYPSO_x64/bin/calypso.x > calypso.log 2>&1 ), which would be helpful to check what is going wrong with calypso.x. 

	lbtq656429775
lbtq65...@gmail.com

---- Replied Message ----

From	Kashif Hussain<kashif.h...@gmail.com>
Date	11/15/2023 13:15
To	CALYPSO<Calyp...@googlegroups.com>
Subject	Re: [CALYPSO] Calypso stops after 1 or 10 seconds for 3D systems

To view this discussion on the web visit https://groups.google.com/d/msgid/CalypsoCode/b0d180e3-be81-45fb-b60c-42be349edb2dn%40googlegroups.com.

[296389682]

[Kashif Hussain]

yes, I have attached all the files. Please check. Even, you can check my system by AnyDes.

[Pengyue gao]

Because you set "Split = T", CALYPSO will generate just 30 structures (popsize = 30) and then stop.  Setting the parameter as "F" will solve the problem.