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.\" Man page generated from reStructuredText.
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Develop (#15) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
2019-03-07 16:29:06 +01:00
.TH "QP_RUN" "1" "Mar 07, 2019" "2.0" "Quantum Package"
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.SH NAME
qp_run \- | Quantum Package >
.
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.sp
Command used to run a calculation.
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.sp
If the \fBUSR1\fP signal is sent to \fI\%qp_run\fP, the application will
call qp_stop to request a clean termination. In a SLURM script,
you can ask SLURM to send the \fBUSR1\fP signal 120 seconds before end of
the time limit with
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.sp
.nf
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#SBATCH \-\-signal=B:USR1@120
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
There is a directory named \fBwork\fP in the \fI\%EZFIO\fP\&. This directory
will contain work files which can be large, so it is recommended to
work in the scratch directory. To archive the \fI\%EZFIO\fP directory, it is
recommended to remove the \fBwork\fP directory.
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.SH USAGE
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qp_run [\-h] [\-p <string>] [\-s] [\-\-] PROGRAM EZFIO_DIR
.ft P
.fi
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.sp
Included documentation
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\fBPROGRAM\fP is the name of the \fIQuantum Package\fP program to be run, and \fBEZFIO_DIR\fP
is the name of the \fI\%EZFIO\fP directory containing the data.
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.INDENT 0.0
.TP
.B \-h, \-\-help
Displays the list of available \fIQuantum Package\fP programs.
.UNINDENT
.INDENT 0.0
.TP
.B \-p <string>, \-\-prefix=<string>
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Prefix before running the program. This option is used to run
programs like like gdb or valgrind.
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.UNINDENT
.INDENT 0.0
.TP
.B \-s, \-\-slave
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This option needs to be set to run a slave job for \fBPROGRAM\fP, to
accelerate another running instance of the \fIQuantum Package\fP\&.
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.UNINDENT
.SH EXAMPLE
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.sp
.nf
.ft C
qp_run fci h2o.ezfio &
srun qp_run \-\-slave fci h2o.ezfio
wait
.ft P
.fi
.UNINDENT
.UNINDENT
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
Included documentation
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2019, A. Scemama, E. Giner
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.\" Generated by docutils manpage writer.
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