About job submission for python version of USPEX (USPEX v.2022.1)

[Joonho Bang]

Dear all,

I'm trying to run USPEX v.2022.1 in our cluster, which is managed by the torque (PBS) job manager.

I modified input.uspex from EX01 as below; however additional script (*.sh) file is required for the job submission (qsub *.sh).

May I ask you where can I find it? Is there any example?

Modified input.uspex (EX01):

{
    optimizer: {
        type: GlobalOptimizer
        target: {
            type: Atomistic
            conditions: {externalPressure: 0.00001}
            compositionSpace: {symbols: [Si]
                               blocks: [[8]]}
        }
        optType: enthalpy
        selection: {
            type: USPEXClassic
            popSize: 20
            initialPopSize: 30
            bestFrac: 0.6
            optType: (aging enthalpy)
            fractions: {
                heredity: (0.4 0.7 0.5)
                softmodemutation: (0.2 0.5 0.3)
                randSym: (0.05 0.5 0.1)
                randTop: (0.05 0.5 0.1)
            }
        }
    }
    stages: [vasp1 vasp2 vasp3 vasp4 vasp5]
    numParallelCalcs: 30
    numGenerations: 25
    stopCrit: 8
}

#define vasp1
{type : vasp, commandExecutable : 'mpirun -np $NPROC -mca btl_tcp_if_include eno
2 -mca btl tcp,self /home/software/vasp.6.3.2/vasp_std > vasp.log', taskManager
: TM, kresol: 0.13}

#define vasp2
{type : vasp, commandExecutable : 'mpirun -np $NPROC -mca btl_tcp_if_include eno
2 -mca btl tcp,self /home/software/vasp.6.3.2/vasp_std > vasp.log', taskManager
: TM, kresol: 0.11}

#define vasp3
{type : vasp, commandExecutable : 'mpirun -np $NPROC -mca btl_tcp_if_include eno
2 -mca btl tcp,self /home/software/vasp.6.3.2/vasp_std > vasp.log', taskManager
: TM, kresol: 0.10}

#define vasp4
{type : vasp, commandExecutable : 'mpirun -np $NPROC -mca btl_tcp_if_include eno
2 -mca btl tcp,self /home/software/vasp.6.3.2/vasp_std > vasp.log', taskManager
: TM, kresol: 0.08}

#define vasp5
{type : vasp, commandExecutable : 'mpirun -np $NPROC -mca btl_tcp_if_include eno
2 -mca btl tcp,self /home/software/vasp.6.3.2/vasp_std > vasp.log', taskManager
: TM, kresol: 0.06}

#define TM
{
type : QSUB,
header: "#PBS -S /bin/bash
#PBS -N Si
#PBS -q batch
#PBS -l nodes=1:ppn=48
#PBS -l walltime=24:00:00
cd $PBS_O_WORKDIR
cat $PBS_NODEFILE > nodefile
NPROC=`wc -l < $PBS_NODEFILE`
"
}

Best,

Bang