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= VASP =
 
= VASP =
  
'''VASP is restricted software.'''   
+
'''VASP is license restricted software.'''   
  
Usage of this software is restricted only to those determined eligible by the license manager. If you believe you are eligible to use VASP on our clusters, please email the HPRC Help Desk with the request and justification.
+
Usage of this software is restricted to registered VASP license members. If you believe you are eligible to use VASP on our clusters, please email the HPRC Help Desk (help@hprc.tamu.edu) with the request for access and provide your VASP license number.
  
 +
VASP [https://www.vasp.at/ homepage]
  
VASP [http://www.p4vasp.at/ homepage]
+
The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.
 +
 
 +
VASP is installed on Grace and is accessed through the [[Grace:QuickStart#Finding_Software| hierarchical module]] system:
 +
 
 +
To list the versions of VASP installed on Grace use the command:
 +
 
 +
mla vasp
 +
 
 +
To list the required module dependencies for ''vaspversion'' use the command:
 +
 
 +
ml spider ''vaspversion''
  
  module load VASP
+
Finally, load the required dependencies and the desired VASP version to setup your environment to run vasp:
 +
 +
ml ''dependencies'' ''vaspversion''
  
The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.
+
Sample VASP6 GPU Job file (Grace and FASTER):
 +
 
 +
#!/bin/bash
 +
#SBATCH -J vasp                  #Job Name
 +
#SBATCH -t 1:00:00              #Wall time h:m:s
 +
#SBATCH -N 1                    #Number of nodes
 +
#SBATCH --partition=gpu
 +
#SBATCH --gres=gpu:a100:1
 +
#SBATCH --ntasks-per-node=1
 +
#SBATCH --mem=64G
 +
 +
ml purge
 +
ml NVHPC/21.9 vasp/6.3.2
 +
 +
mpirun -np $num  vasp_std
 +
 
 +
Sample VASP6 non-GPU job (Grace and FASTER)
 +
 
 +
#!/bin/bash
 +
#SBATCH -J vasp                  # Job Name
 +
#SBATCH -t 1:00:00              # Wall time h:m:s
 +
#SBATCH -N 2                    # Request 2 nodes
 +
#SBATCH --ntasks-per-node=48    # 48 core per node
 +
#SBATCH --mem=256G              # memory per node
 +
 +
ml purge
 +
ml intel/2022a vasp/6.3.2
 +
 +
mpirun -np $num  vasp_std
 +
 
 +
Sample VASP5 Job (Grace)
 +
 
 +
#!/bin/bash
 +
#SBATCH -J JobName              #Job Name (JobName)
 +
#SBATCH -t 1:00:00              #Wall time h:m:s (1 hour)
 +
#SBATCH -N 2                    #Number of nodes (2 nodes)
 +
#SBATCH --ntasks-per-node=48    #Cores per node (48 cores per node)
 +
#SBATCH --mem=324G              #Memory per node (324 GB of memory per node)
 +
#SBATCH -o JobName.o%j          #standard output file (JobName.o''jobnumber'')
 +
#SBATCH -e JobName.e%j          #standard error file (JobName.e''jobnumber'')
 +
 +
ml purge                        # purge all modules to start with a clean environment
 +
 +
# load the appropriate vasp module with the dependencies listed first (ie intel/2020a)
 +
ml intel/2020a vasp/5.4.4.pl2-vtst-wannier-beef
 +
 
 +
ml list                          # list the modules currently loaded to have a record of the loaded modules
 +
 +
export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so
 +
srun vasp_std                      # run the standard version of vasp (vasp_std)
 +
 
 +
==Potentials==
 +
 
 +
VASP proprietary potentials are located in
 +
/sw/restricted/vasp/sw/potentials
 +
and only accessible to registered VASP license members.  Per the VASP license, the potential files must be protected such that only the registered VASP license member has access to the file(s) (for example -r--------).
 +
 
 +
Information about the potentials and download date can be found in
 +
 
 +
/sw/restricted/vasp/sw/potentials/README.txt
 +
 
 +
==AFLOW==
 +
[http://aflow.org/ Automatic FLOW for Materials Discovery]
 +
 
 +
To load AFLOW module on Grace:
 +
ml GCC/10.2.0 AFLOW/3.2.11
 +
 
 +
[[Category:Software]]

Latest revision as of 13:41, 4 February 2023

VASP

VASP is license restricted software.

Usage of this software is restricted to registered VASP license members. If you believe you are eligible to use VASP on our clusters, please email the HPRC Help Desk (help@hprc.tamu.edu) with the request for access and provide your VASP license number.

VASP homepage

The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.

VASP is installed on Grace and is accessed through the hierarchical module system:

To list the versions of VASP installed on Grace use the command:

mla vasp

To list the required module dependencies for vaspversion use the command:

ml spider vaspversion

Finally, load the required dependencies and the desired VASP version to setup your environment to run vasp:

ml dependencies vaspversion

Sample VASP6 GPU Job file (Grace and FASTER):

#!/bin/bash
#SBATCH -J vasp                  #Job Name
#SBATCH -t 1:00:00               #Wall time h:m:s
#SBATCH -N 1                     #Number of nodes
#SBATCH --partition=gpu
#SBATCH --gres=gpu:a100:1
#SBATCH --ntasks-per-node=1
#SBATCH --mem=64G

ml purge
ml NVHPC/21.9 vasp/6.3.2

mpirun -np $num  vasp_std

Sample VASP6 non-GPU job (Grace and FASTER)

#!/bin/bash
#SBATCH -J vasp                  # Job Name
#SBATCH -t 1:00:00               # Wall time h:m:s
#SBATCH -N 2                     # Request 2 nodes
#SBATCH --ntasks-per-node=48     # 48 core per node
#SBATCH --mem=256G               # memory per node

ml purge
ml intel/2022a vasp/6.3.2

mpirun -np $num  vasp_std

Sample VASP5 Job (Grace)

#!/bin/bash
#SBATCH -J JobName               #Job Name (JobName)
#SBATCH -t 1:00:00               #Wall time h:m:s (1 hour)
#SBATCH -N 2                     #Number of nodes (2 nodes)
#SBATCH --ntasks-per-node=48     #Cores per node (48 cores per node)
#SBATCH --mem=324G               #Memory per node (324 GB of memory per node)
#SBATCH -o JobName.o%j           #standard output file (JobName.ojobnumber)
#SBATCH -e JobName.e%j           #standard error file (JobName.ejobnumber)

ml purge                         # purge all modules to start with a clean environment

# load the appropriate vasp module with the dependencies listed first (ie intel/2020a)
ml intel/2020a vasp/5.4.4.pl2-vtst-wannier-beef
  
ml list                          # list the modules currently loaded to have a record of the loaded modules

export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so
srun vasp_std                       # run the standard version of vasp (vasp_std)

Potentials

VASP proprietary potentials are located in

/sw/restricted/vasp/sw/potentials

and only accessible to registered VASP license members. Per the VASP license, the potential files must be protected such that only the registered VASP license member has access to the file(s) (for example -r--------).

Information about the potentials and download date can be found in

/sw/restricted/vasp/sw/potentials/README.txt

AFLOW

Automatic FLOW for Materials Discovery

To load AFLOW module on Grace:

ml GCC/10.2.0 AFLOW/3.2.11