QUANTUM ESPRESSO

QUANTUM ESPRESSO is available on the following servers.


Large-Scale Parallel Computing Server

Available executables

Version Path
6.2.1 /work/app/QuantumESPRESSO/current
6.3 /work/app/QuantumESPRESSO/qe-6.3
6.4.1 /work/app/QuantumESPRESSO/qe-6.4.1
6.5 /work/app/QuantumESPRESSO/qe-6.5
6.6 /work/app/QuantumESPRESSO/qe-6.6
6.7 /work/app/QuantumESPRESSO/qe-6.7
6.8 /work/app/QuantumESPRESSO/qe-6.8
7.0 /work/app/QuantumESPRESSO/qe-7.0
7.1 /work/app/QuantumESPRESSO/qe-7.1
7.2 /work/app/QuantumESPRESSO/qe-7.2
7.3 /work/app/QuantumESPRESSO/qe-7.3


Create a script file in advance. 

#!/bin/sh
#PBS -l select=nodes
#PBS -q queue
#PBS -N jobname

DIRNAME=`basename $PBS_O_WORKDIR`
WORKDIR=/work/$USER/$PBS_JOBID
mkdir -p $WORKDIR
cp -raf  $PBS_O_WORKDIR $WORKDIR
cd $WORKDIR/$DIRNAME

aprun [ -n MPI total tasks ][ -N MPI tasks per node ] -j 1 /work/app/QuantumESPRESSO/current/bin/pw.x < input file > output file 2> error file

cd; if cp -raf $WORKDIR/$DIRNAME $PBS_O_WORKDIR/.. ; then rm -rf $WORKDIR; fi


(Example) 

#!/bin/sh
#PBS -l select=1
#PBS -q P_016
#PBS -N espresso

DIRNAME=`basename $PBS_O_WORKDIR`
WORKDIR=/work/$USER/$PBS_JOBID
mkdir -p $WORKDIR
cp -raf  $PBS_O_WORKDIR $WORKDIR
cd $WORKDIR/$DIRNAME 

aprun -n 36 -N 36 -j 1 /work/app/QuantumESPRESSO/current/bin/pw.x < cluster4.in > qe.out 2> qe.err

cd; if cp -raf $WORKDIR/$DIRNAME $PBS_O_WORKDIR/.. ; then rm -rf $WORKDIR; fi


Accelerator Server

Available executables

Version Path Queue
6.1
(gpu tag v1.0) 		/usr/local/app/QuantumESPRESSO/current A_004
6.4.1 (gpu) /usr/local/app/QuantumESPRESSO/qe-gpu-6.4.1 A_004
6.5(gpu) /usr/local/app/QuantumESPRESSO/qe-gpu-6.5 A_004
6.6(gpu) /usr/local/app/QuantumESPRESSO/qe-gpu-6.6
*Switch the module to “pgi 20.4” and “CUDA 10.1.243”. 		A_004
6.7(gpu) /usr/local/app/QuantumESPRESSO/qe-gpu-6.7
*Switch the module to “pgi 20.4” and “CUDA 10.2.89”.
*Add “/opt/intel/mkl/lib/intel64” to the environment variable LD_LIBRARY_PATH 		A_004
6.8(gpu) /usr/local/app/QuantumESPRESSO/qe-gpu-6.8
*Switch the module to “nvhpc 20.9” and “CUDA 10.2.89”.
*Add “/opt/intel/mkl/lib/intel64” to the environment variable LD_LIBRARY_PATH 		A_004
7.0(gpu) /usr/local/app/QuantumESPRESSO/qe-gpu-7.0
*Switch the module to “nvhpc 20.9” and “CUDA 10.2.89”.
*Add “/opt/intel/mkl/lib/intel64” to the environment variable LD_LIBRARY_PATH 		A_004
7.1(gpu) /usr/local/app/QuantumESPRESSO/qe-gpu-7.1
*Switch the module to “nvhpc 20.9” and “CUDA 10.2.89”.
*Add “/opt/intel/mkl/lib/intel64” to the environment variable LD_LIBRARY_PATH 		A_004
7.2(gpu) /usr/local/app/QuantumESPRESSO/qe-gpu-7.2
*Switch the module to “nvhpc 20.9” and “CUDA 10.2.89”.
*Add “/opt/intel/mkl/lib/intel64” to the environment variable LD_LIBRARY_PATH 		A_004
7.3(gpu) /usr/local/app/QuantumESPRESSO/qe-gpu-7.3
*Unload “cudatoolkit”.
*Switch the module to “nvhpc 23.1”.
*Add “/opt/intel/mkl/lib/intel64” to the environment variable LD_LIBRARY_PATH.
*Specify “--mca btl_smcuda_use_cuda_ipc 0” in mpirun. 		A_004


Create a script file in advance for Accelerator Server. 

#!/bin/sh
#PBS -l select=nodes
#PBS -q queue
#PBS -N jobname

module switch intel PrgEnv-pgi/18.5

DIRNAME=`basename $PBS_O_WORKDIR`
WORKDIR=/work/$USER/$PBS_JOBID
mkdir -p $WORKDIR
cp -raf $PBS_O_WORKDIR $WORKDIR
cd $WORKDIR/$DIRNAME

mpirun [ -np MPI total tasks ] [ -N MPI tasks per node ] -hostfile $PBS_NODEFILE /usr/local/app/QuantumESPRESSO/current/bin/pw.x < input file > output file 2> error file

cd; if cp -raf $WORKDIR/$DIRNAME $PBS_O_WORKDIR/.. ; then rm -rf $WORKDIR; fi


(Example) Accelerator Server

#!/bin/sh
#PBS -l select=1
#PBS -q A_004
#PBS -N espresso

module switch intel PrgEnv-pgi/18.5

DIRNAME=`basename $PBS_O_WORKDIR`
WORKDIR=/work/$USER/$PBS_JOBID
mkdir -p $WORKDIR
cp -raf $PBS_O_WORKDIR $WORKDIR
cd $WORKDIR/$DIRNAME

mpirun -np 10 -N 10 -hostfile $PBS_NODEFILE /usr/local/app/QuantumESPRESSO/current/bin/pw.x < cluster4.in > qe.out 2> qe.err
cd; if cp -raf $WORKDIR/$DIRNAME $PBS_O_WORKDIR/.. ; then rm -rf $WORKDIR; fi


Specify MPI tasks as 10 or less.

(Example) Accelerator Server(6.7(gpu)) 

#!/bin/sh
#PBS -l select=1
#PBS -q A_004
#PBS -N espresso

module switch intel PrgEnv-pgi/20.4
module switch cudatoolkit cudatoolkit/10.2.89

export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/mkl/lib/intel64

DIRNAME=`basename $PBS_O_WORKDIR`
WORKDIR=/work/$USER/$PBS_JOBID
mkdir -p $WORKDIR
cp -raf $PBS_O_WORKDIR $WORKDIR
cd $WORKDIR/$DIRNAME

mpirun -np 10 -N 10 -hostfile $PBS_NODEFILE /usr/local/app/QuantumESPRESSO/qe-gpu-6.7/bin/pw.x < cluster4.in > qe.out 2> pe.err

cd; if cp -raf $WORKDIR/$DIRNAME $PBS_O_WORKDIR/.. ; then rm -rf $WORKDIR; fi


Specify MPI tasks as 10 or less.

(Example) Accelerator Server(7.2(gpu)) 

#!/bin/sh
#PBS -l select=1
#PBS -q A_004
#PBS -N espresso

module switch intel nvhpc/20.9
module switch cudatoolkit cudatoolkit/10.2.89

export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/mkl/lib/intel64

DIRNAME=`basename $PBS_O_WORKDIR`
WORKDIR=/work/$USER/$PBS_JOBID
mkdir -p $WORKDIR
cp -raf  $PBS_O_WORKDIR $WORKDIR
cd $WORKDIR/$DIRNAME

mpirun -np 10 -N 10 -hostfile $PBS_NODEFILE /usr/local/app/QuantumESPRESSO/qe-gpu-7.2/bin/pw.x < cluster4.in > qe.out 2> pe.err

cd; if cp -raf $WORKDIR/$DIRNAME $PBS_O_WORKDIR/.. ; then rm -rf $WORKDIR; fi


Specify MPI tasks as 10 or less.

(Example) Accelerator Server(7.3(gpu)) 

#!/bin/sh
#PBS -l select=1
#PBS -q A_004
#PBS -N espresso

module unload cudatoolkit
module switch intel nvhpc/23.1

export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/mkl/lib/intel64

DIRNAME=`basename $PBS_O_WORKDIR`
WORKDIR=/work/$USER/$PBS_JOBID
mkdir -p $WORKDIR
cp -raf  $PBS_O_WORKDIR $WORKDIR
cd $WORKDIR/$DIRNAME

mpirun -np 10 -N 10 -hostfile $PBS_NODEFILE --mca btl_smcuda_use_cuda_ipc 0 /usr/local/app/QuantumESPRESSO/qe-gpu-7.3/bin/pw.x < cluster4.in　> qe.out 2> pe.err

cd; if cp -raf $WORKDIR/$DIRNAME $PBS_O_WORKDIR/.. ; then rm -rf $WORKDIR; fi


Specify MPI tasks as 10 or less.

Parallel Computing and Informatics Server

Available executables

Version Path Queue
6.2.1 /usr/local/app/QuantumESPRESSO/current C_002
C_004
6.4.1 /usr/local/app/QuantumESPRESSO/qe-6.4.1 C_002
C_004


Create a script file in advance. 

#!/bin/sh
#PBS -l select=nodes
#PBS -q queue
#PBS -N jobname

DIRNAME=`basename $PBS_O_WORKDIR`
WORKDIR=/work/$USER/$PBS_JOBID
mkdir -p $WORKDIR
cp -raf  $PBS_O_WORKDIR $WORKDIR
cd $WORKDIR/$DIRNAME

mpirun [ -np MPI total tasks ][ -ppn MPI tasks per node ] -hostfile $PBS_NODEFILE  /usr/local/app/QuantumESPRESSO/current/bin/pw.x < input file > output file 2> error file

cd; if cp -raf $WORKDIR/$DIRNAME $PBS_O_WORKDIR/.. ; then rm -rf $WORKDIR; fi


(Example) 

#!/bin/sh
#PBS -l select=1
#PBS -q C_002
#PBS -N espresso

DIRNAME=`basename $PBS_O_WORKDIR`
WORKDIR=/work/$USER/$PBS_JOBID
mkdir -p $WORKDIR
cp -raf  $PBS_O_WORKDIR $WORKDIR
cd $WORKDIR/$DIRNAME

mpirun -np 36 -ppn 36 -hostfile $PBS_NODEFILE   /usr/local/app/QuantumESPRESSO/current/bin/pw.x < cluster4.in > qe.out 2> qe.err

cd; if cp -raf $WORKDIR/$DIRNAME $PBS_O_WORKDIR/.. ; then rm -rf $WORKDIR; fi


Virtual Server

Available executables

Version Path
6.2.1 /usr/local/app/QuantumESPRESSO/current
6.4.1 /usr/local/app/QuantumESPRESSO/qe-6.4.1


Execute the commands as follows. 

mpirun [ -np MPI total tasks ][ -ppn MPI tasks per node ] -hostfilehostfile /usr/local/app/QuantumESPRESSO/current/bin/pw.x < input file> output file


(Example) 

	
mpirun -np 2 -hostfile hostfile  /usr/local/app/QuantumESPRESSO/current/bin/pw.x <cluster4.in > qe.out
  • application/quantum_espresso.txt
  • Last modified: 2024/03/05 04:07
  • by ccms