mirror of https://gitlab.com/QEF/q-e.git
New possibility of "dry run"
If nstep=0, pw.x performs a quick "dry run" with fast initializations and nothing else. Simpler alternative to starting with a "prefix".EXIT file present in the scratch directory. The nstep=0 case was not usable anyway.
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@ -179,7 +179,9 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
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var nstep -type INTEGER {
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info {
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number of molecular-dynamics or structural optimization steps
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performed in this run
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performed in this run. If set to 0, the code performs a quick
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"dry run", stopping just after initialization. This is useful
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to check for input correctness and to have the summary printed.
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}
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default {
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1 if @ref calculation == 'scf', 'nscf', 'bands';
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@ -340,7 +340,9 @@ the working directory is the directory where the executable is!
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The advantage of this procedure is that all files are properly closed,
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whereas just killing the process may leave data and output files in
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an unusable state. If you start the execution with the EXIT file already
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in place, the code will stop after initialization. This is useful to have a quick check of the correctness of the input.
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in place, the code will stop after initialization. Alternatively:
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set \texttt{nstep} to 0 in input. This is useful to have
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a quick check of the correctness of the input.
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\subsection{Electronic structure calculations}
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\paragraph{Single-point (fixed-ion) SCF calculation}
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@ -109,7 +109,7 @@ SUBROUTINE run_pwscf( exit_status )
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! ... dry run: code will stop here if called with exit file present
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! ... useful for a quick and automated way to check input data
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!
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IF ( check_stop_now() ) THEN
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IF ( nstep == 0 .OR. check_stop_now() ) THEN
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CALL pre_init()
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CALL data_structure( gamma_only )
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CALL summary()
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