Difference between revisions of "VASP"
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VAMP/VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The approach implemented in VAMP/VASP is based on a finite-temperature local-density approximation (with the free energy as variational quantity) and an exact evaluation of the instantaneous electronic ground state at each MD-step using efficient matrix diagonalization schemes and an efficient Pulay mixing. These techniques avoid all problems occurring in the original Car-Parrinello method which is based on the simultaneous integration of electronic and ionic equations of motion. The interaction between ions and electrons is described using ultrasoft Vanderbilt pseudopotentials (US-PP) or the projector augmented wave method (PAW). Both techniques allow a considerable reduction of the necessary number of plane-waves per atom for transition metals and first row elements. Forces and stress can be easily calculated with VAMP/VASP and used to relax atoms into their instantaneous ground state. | VAMP/VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The approach implemented in VAMP/VASP is based on a finite-temperature local-density approximation (with the free energy as variational quantity) and an exact evaluation of the instantaneous electronic ground state at each MD-step using efficient matrix diagonalization schemes and an efficient Pulay mixing. These techniques avoid all problems occurring in the original Car-Parrinello method which is based on the simultaneous integration of electronic and ionic equations of motion. The interaction between ions and electrons is described using ultrasoft Vanderbilt pseudopotentials (US-PP) or the projector augmented wave method (PAW). Both techniques allow a considerable reduction of the necessary number of plane-waves per atom for transition metals and first row elements. Forces and stress can be easily calculated with VAMP/VASP and used to relax atoms into their instantaneous ground state. | ||
| − | '''Special | + | '''Special Note:''' |
| − | VASP is | + | VASP is licensed software and only available to licensed users. The licenses are available in increments of six at a time. Please see the [https://www.vasp.at/index.php/faqs/71-how-can-i-purchase-a-vasp-license VASP Licensing FAQ] for more details. Licensed researchers should notify the VASP developers of changes to their allowed user list and then copy us on the |
| + | response so that we can adjust access accordingly. | ||
<!--Modules--> | <!--Modules--> | ||
| Line 26: | Line 28: | ||
[[Modules|modules documentation]] | [[Modules|modules documentation]] | ||
===Parallel=== | ===Parallel=== | ||
| − | *intel | + | |
| − | *openmpi | + | Version built with Intel compilers |
| − | *{{ | + | *intel/2018.1.163 |
| + | *openmpi/3.0.0 | ||
| + | *{{lc:{{#var:app}}}} | ||
==System Variables== | ==System Variables== | ||
| − | * HPC_{{ | + | * HPC_{{uc:{{#var:app}}}}_DIR - installation directory |
| − | * HPC_{{ | + | * HPC_{{uc:{{#var:app}}}}_BIN - executable directory |
| − | * HPC_{{ | + | * HPC_{{uc:{{#var:app}}}}_LIB - library directory |
{{#if: {{#var: exe}}|==How To Run== | {{#if: {{#var: exe}}|==How To Run== | ||
| − | + | |}} | |
{{#if: {{#var: conf}}|==Configuration== | {{#if: {{#var: conf}}|==Configuration== | ||
See the [[{{PAGENAME}}_Configuration]] page for {{#var: app}} configuration details.|}} | See the [[{{PAGENAME}}_Configuration]] page for {{#var: app}} configuration details.|}} | ||
| − | {{#if: {{#var: | + | {{#if: {{#var: make}}|==Building VASP== |
| − | See the [[ | + | See the [[{{PAGENAME}}_make]] page for {{#var: app}} Sample Makefile|}} |
| + | {{#if: {{#var: pbs}}|==JOB Script Examples== | ||
| + | <div class="mw-collapsible mw-collapsed" style="width:70%; padding: 5px; border: 1px solid gray;"> | ||
| + | ''Expand to see a script example.'' | ||
| + | <div class="mw-collapsible-content" style="padding: 5px;"> | ||
| + | === Sample Job Script for Parallel Run === | ||
| + | <pre> | ||
| + | #!/bin/bash | ||
| + | #SBATCH --job-name=<JOBNAME> | ||
| + | #SBATCH --mail-user=<EMAIL> | ||
| + | #SBATCH --mail-type=ALL | ||
| + | #SBATCH --output <my_job-%j.out> | ||
| + | #SBATCH --error <my_job-%j.err> | ||
| + | #SBATCH --nodes=1 | ||
| + | #SBATCH --ntasks=16 | ||
| + | #SBATCH --cpus-per-task=1 | ||
| + | #SBATCH --ntasks-per-socket=8 | ||
| + | #SBATCH --distribution=cyclic:cyclic | ||
| + | #SBATCH --mem-per-cpu=2G | ||
| + | #SBATCH --time=04:00:00 | ||
| + | |||
| + | |||
| + | module purge | ||
| + | module load intel/2018 openmpi/3.0.0 vasp/5.4.4 | ||
| + | |||
| + | srun --mpi=pmix vasp_std | ||
| + | </pre> | ||
| + | </pre> | ||
| + | </pre> | ||
| + | |}} | ||
{{#if: {{#var: policy}}|==Usage Policy== | {{#if: {{#var: policy}}|==Usage Policy== | ||
WRITE USAGE POLICY HERE (perhaps templates for a couple of main licensing schemes can be used)|}} | WRITE USAGE POLICY HERE (perhaps templates for a couple of main licensing schemes can be used)|}} | ||
Revision as of 14:54, 14 December 2022
Description
VAMP/VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The approach implemented in VAMP/VASP is based on a finite-temperature local-density approximation (with the free energy as variational quantity) and an exact evaluation of the instantaneous electronic ground state at each MD-step using efficient matrix diagonalization schemes and an efficient Pulay mixing. These techniques avoid all problems occurring in the original Car-Parrinello method which is based on the simultaneous integration of electronic and ionic equations of motion. The interaction between ions and electrons is described using ultrasoft Vanderbilt pseudopotentials (US-PP) or the projector augmented wave method (PAW). Both techniques allow a considerable reduction of the necessary number of plane-waves per atom for transition metals and first row elements. Forces and stress can be easily calculated with VAMP/VASP and used to relax atoms into their instantaneous ground state.
Special Note:
VASP is licensed software and only available to licensed users. The licenses are available in increments of six at a time. Please see the VASP Licensing FAQ for more details. Licensed researchers should notify the VASP developers of changes to their allowed user list and then copy us on the response so that we can adjust access accordingly.
Required Modules
Parallel
Version built with Intel compilers
- intel/2018.1.163
- openmpi/3.0.0
- vasp
System Variables
- HPC_VASP_DIR - installation directory
- HPC_VASP_BIN - executable directory
- HPC_VASP_LIB - library directory
Building VASP
See the VASP_make page for VASP Sample Makefile
JOB Script Examples
Expand to see a script example.
Sample Job Script for Parallel Run
#!/bin/bash #SBATCH --job-name=<JOBNAME> #SBATCH --mail-user=<EMAIL> #SBATCH --mail-type=ALL #SBATCH --output <my_job-%j.out> #SBATCH --error <my_job-%j.err> #SBATCH --nodes=1 #SBATCH --ntasks=16 #SBATCH --cpus-per-task=1 #SBATCH --ntasks-per-socket=8 #SBATCH --distribution=cyclic:cyclic #SBATCH --mem-per-cpu=2G #SBATCH --time=04:00:00 module purge module load intel/2018 openmpi/3.0.0 vasp/5.4.4 srun --mpi=pmix vasp_std