How to run different VASP tasks in parallel on a supercomputer node at the same time while running a USPEX task?

[zicheng zhao]

Dear all,

I want to know how to run different VASP tasks in parallel on a supercomputer node at the same time while running a USPEX task. The USPEX version is USPEX_2021.0.1. And what I set in input.uspex is:

stages : [vasp1 vasp2 vasp3 vasp4 vasp5]
numParallelCalcs : 10
numGenerations : 30
stopCrit: 6
}

#define vasp1
{type : vasp, commandExecutable : 'mpirun -np 10 vasp_std', kresol: 0.16}

#define vasp2
{type : vasp, commandExecutable : 'mpirun -np 10 vasp_std', kresol: 0.14}

#define vasp3
{type : vasp, commandExecutable : 'mpirun -np 10 vasp_std', kresol: 0.12}

#define vasp4
{type : vasp, commandExecutable : 'mpirun -np 10 vasp_std', kresol: 0.10}

#define vasp5
{type : vasp, commandExecutable : 'mpirun -np 10 vasp_std', kresol: 0.09}

I want to submit the five VASP tasks at the same time on a supercomputer. And below is my SBATCH file:

#SBATCH --cpus-per-task=10
#SBATCH --ntasks-per-node=4

echo Time is `date`
echo Directory is $PWD
echo This job runs on the following nodes:
echo $SLURM_JOB_NODELIST
echo This job has allocated $SLURM_JOB_CPUS_PER_NODE cpu cores.

cd $PWD

 uspex -r

However, I observed that the five VASP tasks can't be submitted simultaneously. And they run one by one.  And the error file in the CalcFold is:

 srun: step creation temporarily disabled, retrying(Requested nodes are busy).

Could you please tell me how to fix this problem? Thank you very much.

Best Regards,

Zicheng.

[zicheng zhao]

Sorry, it is not 5, it should be 10. I want the 10 parallel VASP tasks submitted by USPEX to run simultaneously. Could you please tell  me how to achieve this?

#SBATCH --cpus-per-task=10
#SBATCH --ntasks-per-node=10

echo Time is `date`
echo Directory is $PWD
echo This job runs on the following nodes:
echo $SLURM_JOB_NODELIST
echo This job has allocated $SLURM_JOB_CPUS_PER_NODE cpu cores.

cd $PWD

 uspex -r