Difference between revisions of "PHI"
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| − | {{#if: {{#var: exe}}|==Additional Information== | + | {{#if: {{#var: exe}}1|==Additional Information== |
| − | + | Loading PHI with GUI: | |
| + | |||
| + | <code> | ||
| + | $ module load phi/3.1.6 | ||
| + | $ PHI.sh | ||
| + | </code> | ||
| + | |||
| + | Loading PHI MPI with command line: | ||
| + | |||
| + | <code> | ||
| + | $ module load intel/2020 openmpi/4.1.1 phi/3.1.6 | ||
| + | $ PHI | ||
| + | </code> | ||
|}} | |}} | ||
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*'''Q:''' **'''A:'''|}} | *'''Q:''' **'''A:'''|}} | ||
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| − | {{#if: {{#var: citation}}|==Citation== | + | {{#if: {{#var: citation}}1|==Citation== |
If you publish research that uses {{#var:app}} you have to cite it as follows: | If you publish research that uses {{#var:app}} you have to cite it as follows: | ||
| − | + | N. F. Chilton, R. P. Anderson, L. D. Turner, A. Soncini and K. S. Murray J. Comput. Chem. 34, 1164-1175 (2013). | |
|}} | |}} | ||
Latest revision as of 18:25, 13 July 2022
Description
PHI is a computer program designed for the calculation of the magnetic properties of paramagnetic coordination complexes. PHI is written in FORTRAN 90/95 and has been tested on Windows, MacOS and Linux. The source code, pre-compiled binaries, the user manual and tutorial material are available for download below. Please refer to the User Manual and Installation Guide for further information.
This module can be loaded directly.
Environment Modules
Run module spider PHI to find out what environment modules are available for this application.
System Variables
- HPC_PHI_DIR - installation directory
Additional Information
Loading PHI with GUI:
$ module load phi/3.1.6
$ PHI.sh
Loading PHI MPI with command line:
$ module load intel/2020 openmpi/4.1.1 phi/3.1.6
$ PHI
Citation
If you publish research that uses PHI you have to cite it as follows:
N. F. Chilton, R. P. Anderson, L. D. Turner, A. Soncini and K. S. Murray J. Comput. Chem. 34, 1164-1175 (2013).