QuantumPackage/man/qp_run.1

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.TH "QP_RUN" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.SH NAME
qp_run \-  | Quantum Package >
.
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.sp
Command used to run a calculation.
.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
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
#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.
.SH USAGE
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
qp_run [\-h] [\-p <string>] [\-s] [\-\-] PROGRAM EZFIO_DIR
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
\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.
.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>
Prefix before running the program. This option is used to run
programs like like gdb or valgrind.
.UNINDENT
.INDENT 0.0
.TP
.B \-s, \-\-slave
This option needs to be set to run a slave job for \fBPROGRAM\fP, to
accelerate another running instance of the \fIQuantum Package\fP\&.
.UNINDENT
.SH EXAMPLE
.INDENT 0.0
.INDENT 3.5
.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
2019, A. Scemama, E. Giner
.\" Generated by docutils manpage writer.
.
Initial commit 2019-01-25 11:39:31 +01:00			`.\" Man page generated from reStructuredText.`
			`.`
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"`
Initial commit 2019-01-25 11:39:31 +01:00			`.SH NAME`
			`qp_run \- \| Quantum Package >`
			`.`
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			`..`
			`.sp`
			`Command used to run a calculation.`
Included documentation 2019-01-25 14:54:22 +01:00			`.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`
			`.INDENT 0.0`
			`.INDENT 3.5`
			`.sp`
			`.nf`
			`.ft C`
			`#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.`
Initial commit 2019-01-25 11:39:31 +01:00			`.SH USAGE`
			`.INDENT 0.0`
			`.INDENT 3.5`
			`.sp`
			`.nf`
			`.ft C`
			`qp_run [\-h] [\-p <string>] [\-s] [\-\-] PROGRAM EZFIO_DIR`
			`.ft P`
			`.fi`
			`.UNINDENT`
			`.UNINDENT`
			`.sp`
Included documentation 2019-01-25 14:54:22 +01:00			`\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.`
Initial commit 2019-01-25 11:39:31 +01:00			`.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>`
Included documentation 2019-01-25 14:54:22 +01:00			`Prefix before running the program. This option is used to run`
			`programs like like gdb or valgrind.`
Initial commit 2019-01-25 11:39:31 +01:00			`.UNINDENT`
			`.INDENT 0.0`
			`.TP`
			`.B \-s, \-\-slave`
Included documentation 2019-01-25 14:54:22 +01:00			`This option needs to be set to run a slave job for \fBPROGRAM\fP, to`
			`accelerate another running instance of the \fIQuantum Package\fP\&.`
Initial commit 2019-01-25 11:39:31 +01:00			`.UNINDENT`
			`.SH EXAMPLE`
			`.INDENT 0.0`
			`.INDENT 3.5`
			`.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 2019-01-25 14:54:22 +01:00			`2019, A. Scemama, E. Giner`
Initial commit 2019-01-25 11:39:31 +01:00			`.\" Generated by docutils manpage writer.`
			`.`