Commit 6e78cb6d authored by Liu, Hong's avatar Liu, Hong
Browse files

Update Slurm

parent 6329973b
......@@ -41,7 +41,7 @@ Slurm is a job scheduler and resource management program. Slurm is an open sourc
Using the previous slide as an reference, update the job script to run under Slurm
Change a walltime request of 10 minutes to the script
Change a memory request of 10 gigabytes to the script
Change the queue name to testing
Change the queue name to burst
The testing queue is alimited queue for short-running test jobs
3. After updating the script, try to submit it using this command:
sbatch ex1_job_script.sbatch
......
&control
prefix = 'NiO110_bulk',
calculation = 'relax',
restart_mode = 'from_scratch',
forc_conv_thr = 1.0D-4
wf_collect = .true.,
nstep = 2
tstress = .false.,
tprnfor = .false.,
pseudo_dir = '../data/pseudo/'
! Change the value of outdir to your Lustre directory to save the output data
outdir = '/dev/shm'
! Delete the disk_io line in a real run to use the default setting
disk_io = 'none'
! Set max_seconds to several minutes before your walltime to ensure all output is saved
max_seconds = 60
/
&system
ibrav = 0
nat = 16
nbnd = 93
ntyp = 3
nspin = 2
starting_magnetization(1) = 2
starting_magnetization(2) =-2
starting_magnetization(3) = 0
input_dft = 'pbe'
occupations = 'smearing'
smearing = 'gaussian'
degauss = 0.001
lda_plus_u = .TRUE.
lda_plus_u_kind = 0
Hubbard_U(1) = 5.4
Hubbard_U(2) = 5.4
Hubbard_U(3) = 0
U_projection_type = 'pseudo'
ecutwfc = 60.D0
ecutrho = 480.D0
/
&electrons
electron_maxstep = 100
conv_thr = 1.0d-10
mixing_mode = 'plain'
mixing_beta = 0.3
diagonalization = 'david'
/
&ions
ion_dynamics = 'bfgs'
/
CELL_PARAMETERS angstrom
8.408000 0.000000 0.000000
0.000000 5.945354 0.000000
0.000000 0.000000 2.972677
ATOMIC_SPECIES
NiU 1.00 Ni.pbe-n-kjpaw_psl.0.1.UPF
NiD 1.00 Ni.pbe-n-kjpaw_psl.0.1.UPF
O 1.00 O.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS (angstrom)
NiD 0.000000000 2.972676908 0.000000000
O 2.101999997 2.972676908 0.000000000
O 0.000000000 4.459015362 1.486338454
NiD 2.101999997 4.459015362 1.486338454
O 0.000000000 1.486338454 1.486338454
NiU 2.101999997 1.486338454 1.486338454
NiU 0.000000000 0.000000000 0.000000000
O 2.101999997 0.000000000 0.000000000
NiU 4.203999993 2.972676908 0.000000000
O 6.305999989 2.972676908 0.000000000
O 4.203999993 4.459015362 1.486338454
NiU 6.305999989 4.459015362 1.486338454
O 4.203999993 1.486338454 1.486338454
NiD 6.305999989 1.486338454 1.486338454
NiD 4.203999993 0.000000000 0.000000000
O 6.305999989 0.000000000 0.000000000
K_POINTS automatic
2 4 8 0 0 0
&control
prefix = 'NiO110_bulk2',
calculation = 'relax',
restart_mode = 'from_scratch',
forc_conv_thr = 1.1D-4
wf_collect = .true.,
nstep = 2
tstress = .false.,
tprnfor = .false.,
pseudo_dir = '../data/pseudo/'
! Change the value of outdir to your Lustre directory to save the output data
outdir = '/dev/shm'
! Delete the disk_io line in a real run to use the default setting
disk_io = 'none'
! Set max_seconds to several minutes before your walltime to ensure all output is saved
max_seconds = 60
/
&system
ibrav = 0
nat = 16
nbnd = 93
ntyp = 3
nspin = 2
starting_magnetization(1) = 2
starting_magnetization(2) =-2
starting_magnetization(3) = 0
input_dft = 'pbe'
occupations = 'smearing'
smearing = 'gaussian'
degauss = 0.001
lda_plus_u = .TRUE.
lda_plus_u_kind = 0
Hubbard_U(1) = 5.4
Hubbard_U(2) = 5.4
Hubbard_U(3) = 0
U_projection_type = 'pseudo'
ecutwfc = 60.D0
ecutrho = 480.D0
/
&electrons
electron_maxstep = 100
conv_thr = 1.0d-10
mixing_mode = 'plain'
mixing_beta = 0.3
diagonalization = 'david'
/
&ions
ion_dynamics = 'bfgs'
/
CELL_PARAMETERS angstrom
8.408000 0.000000 0.000000
0.000000 5.945354 0.000000
0.000000 0.000000 2.972677
ATOMIC_SPECIES
NiU 1.00 Ni.pbe-n-kjpaw_psl.0.1.UPF
NiD 1.00 Ni.pbe-n-kjpaw_psl.0.1.UPF
O 1.00 O.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS (angstrom)
NiD 0.000000000 2.972676908 0.000000000
O 2.101999997 2.972676908 0.000000000
O 0.000000000 4.459015362 1.486338454
NiD 2.101999997 4.459015362 1.486338454
O 0.000000000 1.486338454 1.486338454
NiU 2.101999997 1.486338454 1.486338454
NiU 0.000000000 0.000000000 0.000000000
O 2.101999997 0.000000000 0.000000000
NiU 4.203999993 2.972676908 0.000000000
O 6.305999989 2.972676908 0.000000000
O 4.203999993 4.459015362 1.486338454
NiU 6.305999989 4.459015362 1.486338454
O 4.203999993 1.486338454 1.486338454
NiD 6.305999989 1.486338454 1.486338454
NiD 4.203999993 0.000000000 0.000000000
O 6.305999989 0.000000000 0.000000000
K_POINTS automatic
2 4 8 0 0 0
This diff is collapsed.
#!/bin/bash
#SBATCH -J hello-world-example
#SBATCH -A birthright
#SBATCH -p burst
#SBATCH -p testing
#SBATCH -N 1
#SBATCH -c 1
#SBATCH --mem=0
......
#!/bin/bash
#SBATCH -J hello-world-example
#SBATCH -A birthright
#SBATCH -p testing
#SBATCH -p burst
#SBATCH -N 1
#SBATCH -n 32
#SBATCH -c 1
......
#!/bin/bash
#SBATCH -A birthright
#SBATCH -p testing
#SBATCH -p burst
#SBATCH -N 2
#SBATCH -n 4
#SBATCH -c 1
......
#!/bin/bash
#SBATCH -A birthright
#SBATCH -p testing
#SBATCH -p burst
#SBATCH -N 2
#SBATCH -n 4
#SBATCH -c 1
......
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