Chester 2019 - Revision history

Kaltakm: /* Allocating Computing Nodes and Environment Setup */

2019-10-22T11:12:26Z

Allocating Computing Nodes and Environment Setup

← Older revision		Revision as of 11:12, 22 October 2019
Line 16:		Line 16:
	An interactive shell should be allocated after login.		An interactive shell should be allocated after login.
	The following command allocates an interactive node with 8 CPUs for 4 hours		The following command allocates an interactive node with 8 CPUs for 4 hours
	qsub -~~IVXl~~ select=1:ncpus=8,walltime=4:0:0,place=scatter:excl -A y15		qsub -IVl select=1:ncpus=8,walltime=4:0:0,place=scatter:excl -A y15
	After successful allocation, one has to setup the environment as follows.		After successful allocation, one has to setup the environment as follows.

Kaltakm at 11:09, 22 October 2019

2019-10-22T11:09:33Z

← Older revision		Revision as of 11:09, 22 October 2019
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	Furthermore, the job scripts found in the tutorial tar files (job.sh, doall.sh, etc) work only if the environment variables "vasp_std, vasp_gam, vasp_ncl" are defined.		Furthermore, the job scripts found in the tutorial tar files (job.sh, doall.sh, etc) work only if the environment variables "vasp_std, vasp_gam, vasp_ncl" are defined.
	Enter following commands in the terminal window after login, to setup up the environment.		Enter following commands in the terminal window after login, to setup up the environment.
	module load vasp~~/5.4.4-intel18-impi18-wannier90_1.2~~		module load vasp
	export vasp_std="mpirun -ppn 8 -np 8 /lustre/home/y07/vasp5/5.4.4-~~intel18~~-~~impi18~~/bin/vasp_std"		export vasp_std="mpirun -ppn 8 -np 8 /lustre/home/y07/vasp5/5.4.4-intel17-mpt214/bin/vasp_std"
	export vasp_gam="mpirun -ppn 8 -np 8 /lustre/home/y07/vasp5/5.4.4-~~intel18~~-~~impi18~~/bin/vasp_gam"		export vasp_gam="mpirun -ppn 8 -np 8 /lustre/home/y07/vasp5/5.4.4-intel17-mpt214/bin/vasp_gam"
	export vasp_ncl="mpirun -ppn 8 -np 8 /lustre/home/y07/vasp5/5.4.4-~~intel18~~-~~impi18~~/bin/vasp_ncl"		export vasp_ncl="mpirun -ppn 8 -np 8 /lustre/home/y07/vasp5/5.4.4-intel17-mpt214/bin/vasp_ncl"

	== Submitting jobs ==		== Submitting jobs ==

Kaltakm: /* Allocating Computing Nodes and Environment Setup */

2019-10-22T10:58:52Z

Allocating Computing Nodes and Environment Setup

← Older revision		Revision as of 10:58, 22 October 2019
Line 23:		Line 23:
	Enter following commands in the terminal window after login, to setup up the environment.		Enter following commands in the terminal window after login, to setup up the environment.
	module load vasp/5.4.4-intel18-impi18-wannier90_1.2		module load vasp/5.4.4-intel18-impi18-wannier90_1.2
	export vasp_std="mpirun -ppn 8 -np 8 /lustre/home/y07/vasp5/5.4.4-~~intel17~~-~~mpt214~~/bin/vasp_std"		export vasp_std="mpirun -ppn 8 -np 8 /lustre/home/y07/vasp5/5.4.4-intel18-impi18/bin/vasp_std"
	export vasp_gam="mpirun -ppn 8 -np 8 /lustre/home/y07/vasp5/5.4.4-~~intel17~~-~~mpt214~~/bin/~~vasp_gma~~"		export vasp_gam="mpirun -ppn 8 -np 8 /lustre/home/y07/vasp5/5.4.4-intel18-impi18/bin/vasp_gam"
	export vasp_ncl="mpirun -ppn 8 -np 8 /lustre/home/y07/vasp5/5.4.4-~~intel17~~-~~mpt214~~/bin/vasp_ncl"		export vasp_ncl="mpirun -ppn 8 -np 8 /lustre/home/y07/vasp5/5.4.4-intel18-impi18/bin/vasp_ncl"

	== Submitting jobs ==		== Submitting jobs ==

Kaltakm: /* Allocating Computing Nodes and Environment Setup */

2019-10-22T10:57:40Z

Allocating Computing Nodes and Environment Setup

← Older revision		Revision as of 10:57, 22 October 2019
Line 22:		Line 22:
	Furthermore, the job scripts found in the tutorial tar files (job.sh, doall.sh, etc) work only if the environment variables "vasp_std, vasp_gam, vasp_ncl" are defined.		Furthermore, the job scripts found in the tutorial tar files (job.sh, doall.sh, etc) work only if the environment variables "vasp_std, vasp_gam, vasp_ncl" are defined.
	Enter following commands in the terminal window after login, to setup up the environment.		Enter following commands in the terminal window after login, to setup up the environment.
	module load vasp		module load vasp/5.4.4-intel18-impi18-wannier90_1.2
	export vasp_std="mpirun -ppn 8 -np 8 /lustre/home/y07/vasp5/5.4.4-intel17-mpt214/bin/vasp_std"		export vasp_std="mpirun -ppn 8 -np 8 /lustre/home/y07/vasp5/5.4.4-intel17-mpt214/bin/vasp_std"
	export vasp_gam="mpirun -ppn 8 -np 8 /lustre/home/y07/vasp5/5.4.4-intel17-mpt214/bin/vasp_gma"		export vasp_gam="mpirun -ppn 8 -np 8 /lustre/home/y07/vasp5/5.4.4-intel17-mpt214/bin/vasp_gma"

Kaltakm at 10:56, 22 October 2019

2019-10-22T10:56:26Z

← Older revision		Revision as of 10:56, 22 October 2019
Line 16:		Line 16:
	An interactive shell should be allocated after login.		An interactive shell should be allocated after login.
	The following command allocates an interactive node with 8 CPUs for 4 hours		The following command allocates an interactive node with 8 CPUs for 4 hours
	qsub -~~IVl~~ select=1:ncpus=8,walltime=4:0:0,place=scatter:excl -A y15		qsub -IVXl select=1:ncpus=8,walltime=4:0:0,place=scatter:excl -A y15
	After successful allocation, one has to setup the environment as follows.		After successful allocation, one has to setup the environment as follows.

Kaltakm at 10:52, 22 October 2019

2019-10-22T10:52:23Z

← Older revision		Revision as of 10:52, 22 October 2019
Line 23:		Line 23:
	Enter following commands in the terminal window after login, to setup up the environment.		Enter following commands in the terminal window after login, to setup up the environment.
	module load vasp		module load vasp
	export vasp_std="mpirun -np 8 /lustre/home/y07/vasp5/5.4.4-intel17-mpt214/bin/vasp_std"		export vasp_std="mpirun -ppn 8 -np 8 /lustre/home/y07/vasp5/5.4.4-intel17-mpt214/bin/vasp_std"
	export vasp_gam="mpirun -np 8 /lustre/home/y07/vasp5/5.4.4-intel17-mpt214/bin/vasp_gma"		export vasp_gam="mpirun -ppn 8 -np 8 /lustre/home/y07/vasp5/5.4.4-intel17-mpt214/bin/vasp_gma"
	export vasp_ncl="mpirun -np 8 /lustre/home/y07/vasp5/5.4.4-intel17-mpt214/bin/vasp_ncl"		export vasp_ncl="mpirun -ppn 8 -np 8 /lustre/home/y07/vasp5/5.4.4-intel17-mpt214/bin/vasp_ncl"

			== Submitting jobs ==
			Alternative to an interactive shell, one may submit jobs to the cluster as follows
			qsub vasp.job
			where the jobfile "vasp.job" reads
			#!/bin/bash --login

			#PBS -N VASP-Test
			#PBS -l select=1:ncpus=36
			#PBS -l place=scatter:excl
			#PBS -l walltime=00:30:00
			#PBS -A y15

			cd $PBS_O_WORKDIR
			module load vasp
			mpiexec_mpt -ppn 36 -n 36 vasp_std \| tee vasp.out
	== Tutorials ==		== Tutorials ==

Kaltakm: /* Environment Setup */

2019-10-22T10:41:18Z

Environment Setup

← Older revision		Revision as of 10:41, 22 October 2019
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	*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_HPC.pdf Performance]: "VASP: running on HPC resources".		*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_HPC.pdf Performance]: "VASP: running on HPC resources".

	== Environment Setup ==		== Allocating Computing Nodes and Environment Setup ==
			An interactive shell should be allocated after login.
			The following command allocates an interactive node with 8 CPUs for 4 hours
			qsub -IVl select=1:ncpus=8,walltime=4:0:0,place=scatter:excl -A y15
			After successful allocation, one has to setup the environment as follows.

	To have access to the vasp binaries, the corresponding module has to be loaded into the environment.		To have access to the vasp binaries, the corresponding module has to be loaded into the environment.
	Furthermore, the job scripts found in the tutorial tar files (job.sh, doall.sh, etc) work only if the environment variables "vasp_std, vasp_gam, vasp_ncl" are defined.		Furthermore, the job scripts found in the tutorial tar files (job.sh, doall.sh, etc) work only if the environment variables "vasp_std, vasp_gam, vasp_ncl" are defined.

Kaltakm: /* Environment Setup */

2019-10-22T10:31:22Z

Environment Setup

← Older revision		Revision as of 10:31, 22 October 2019
Line 14:		Line 14:

	== Environment Setup ==		== Environment Setup ==
	~~The~~ job scripts found in the tutorial tar files (job.sh, doall.sh, etc) work only if the environment variables "vasp_std, vasp_gam, vasp_ncl" are defined.		To have access to the vasp binaries, the corresponding module has to be loaded into the environment.
	~~After~~ login, ~~open a Terminal and enter following command~~		Furthermore, the job scripts found in the tutorial tar files (job.sh, doall.sh, etc) work only if the environment variables "vasp_std, vasp_gam, vasp_ncl" are defined.
			Enter following commands in the terminal window after login, to setup up the environment.
	module load vasp		module load vasp
	export vasp_std="mpirun -np 8 /lustre/home/y07/vasp5/5.4.4-intel17-mpt214/bin/vasp_std"		export vasp_std="mpirun -np 8 /lustre/home/y07/vasp5/5.4.4-intel17-mpt214/bin/vasp_std"

Kaltakm: Created page with "== Lectures == [http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_Basics1.pdf DFT, PW, and PAW]: "VASP: The basics(1). DFT, plane waves, PAW, ...". [http://www.vasp.a..."

2019-10-22T10:28:25Z

Created page with "== Lectures == *[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_Basics1.pdf DFT, PW, and PAW]: "VASP: The basics(1). DFT, plane waves, PAW, ...". *[http://www.vasp.a..."

New page

== Lectures ==

*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_Basics1.pdf DFT, PW, and PAW]: "VASP: The basics(1). DFT, plane waves, PAW, ...".

*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_Basics2.pdf electronic convergence, BZ sampling]: "VASP: The basics(2). electronic convergence, BZ sampling ...".

*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_Hybrids.pdf Hybrid functionals]: "VASP: Hybrid functionals".

*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_Dielectric.pdf Dielectric properties]: "VASP: Dielectric response. Perturbation theory, linear response, and finite electric fields".

*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_RPA_Kaltak.pdf Beyond DFT: RPA]: "VASP: beyond DFT. The Random-Phase-Approximation".

*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_HPC.pdf Performance]: "VASP: running on HPC resources".

== Environment Setup ==
The job scripts found in the tutorial tar files (job.sh, doall.sh, etc) work only if the environment variables "vasp_std, vasp_gam, vasp_ncl" are defined.
After login, open a Terminal and enter following command
module load vasp
export vasp_std="mpirun -np 8 /lustre/home/y07/vasp5/5.4.4-intel17-mpt214/bin/vasp_std"
export vasp_gam="mpirun -np 8 /lustre/home/y07/vasp5/5.4.4-intel17-mpt214/bin/vasp_gma"
export vasp_ncl="mpirun -np 8 /lustre/home/y07/vasp5/5.4.4-intel17-mpt214/bin/vasp_ncl"

== Tutorials ==

For the beginners: [[Input_and_Output_-_a_short_Intro| A short introduction to the common Input and Output files.]]

*[[Atoms_and_Molecules_-_Tutorial|Atoms and Molecules]]
*[[Bulk_Systems_-_Tutorial|Simple Bulk Systems]]
*[[Surface_Science_-_Tutorial|A bit of Surface Science]]
*[[Hybrid_functionals_-_Tutorial|Hybrid Functionals]]
*[[Optical_properties_and_dielectric_response_-_Tutorial|Optical Properties and Dielectric Response]]
*[[GW_and_ACFDT_-_Tutorial|The Random-Phase-Approximation: GW and ACFDT]]
*[[BSE_-_Tutorial|The Bethe-Salpeter equation]]
*[[Magnetism_-_Tutorial|Magnetism]]

== Further Examples ==
==== Nudge Elastic Band Method and (constrained) Molecular Dynamics ====

*[[Liquid Si - Standard MD]]

*[[Transition State Search of Ammonia]]

*[[Adsorption of H2O on TiO2]]

==== Magnetism in NiO ====

*[[NiO GGA]]

*[[NiO GGA+U]]

*[[NiO HSE06]]

*[[Estimation of J magnetic coupling]]

*[[Including the Spin-Orbit Coupling]]

*[[Determining the Magnetic Anisotropy]]

*[[Constraining the local magnetic moments]]

==== NMR calculations ====

*[[alpha-SiO2]]

*[[alpha-AlF3]]

Chester 2019 - Revision history

Kaltakm: /* Allocating Computing Nodes and Environment Setup */

Kaltakm at 11:09, 22 October 2019

Kaltakm: /* Allocating Computing Nodes and Environment Setup */

Kaltakm: /* Allocating Computing Nodes and Environment Setup */

Kaltakm at 10:56, 22 October 2019

Kaltakm at 10:52, 22 October 2019

Kaltakm: /* Environment Setup */

Kaltakm: /* Environment Setup */

Kaltakm: Created page with "== Lectures == *[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_Basics1.pdf DFT, PW, and PAW]: "VASP: The basics(1). DFT, plane waves, PAW, ...". *[http://www.vasp.a..."

Kaltakm: Created page with "== Lectures == [http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_Basics1.pdf DFT, PW, and PAW]: "VASP: The basics(1). DFT, plane waves, PAW, ...". [http://www.vasp.a..."