mirror of https://github.com/abinit/abinit.git
142 lines
5.1 KiB
INI
142 lines
5.1 KiB
INI
# Title:
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various cpu tests of the sequential version of abinit
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#
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# Before running RunTests.pl with this file, read README in this directory.
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#
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# Copyright (C) 2003-2025 ABINIT group (LSi)
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# This file is distributed under the terms of the
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# GNU General Public License, see ~abinit/COPYING
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# or http://www.gnu.org/copyleft/gpl.txt .
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# For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
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#
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# for all the following tests, use unix-style file paths
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# they will be converted by function transpath if necessary
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# file paths may contain a perl variable (e.g. $PSPS)
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#
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# The following lines describe the tests to be run. The general syntax of
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# these lines is: [testID | end] [command | program] parameters.
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#
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# The first word is the test identification. All consecutive lines that begin
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# with the same word will be executed in that order. "testID" can be 'end' to
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# signal the normal end of a tests sequence: multiple 'end's are allowed.
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# The second word specifies an ABINIT module, procedure or system command
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# to be run. The following system commands are available: copy, erase
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# The following keywords refer to ABINIT programs or procedure:
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# abinit | seq exercise the sequential version of abinit
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# aim exercise the atom-in-molecule Bader analysis
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# ana | anaddb exercise anaddb
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# band2eps exercise band2eps
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# cpuserie run a serie of cpu tests of sequential version of abinit
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# cut3d exercise cut3d
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# conducti exercise conducti
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# lwf exercise lwf
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# macroave exercise macroave
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# mrg | mrgddb exercise mrgddb
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#
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# parameters for copy and erase are file or directory names
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#
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# parameters for mrgddb must comply to the following format:
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# [fn1] 'short description' (fn2 fn3 ... fnLast)
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# fn2 ... fnLast can reside in the Test directory as normal or g-zipped files
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# they will be copied, and unzipped if necessary, to the working directory
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# before the test and the copy will be deleted after
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#
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# parameters for the other programs are either file paths derived from the
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# subroutines 'doseqtest' ... in the old Run.pl scripts, or
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# options to tailor the flow of results analysis and other operations before
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# or after the tests;
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# format for file paths is: fnI=path
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# format for pseudo-potential file paths is: pspI=path
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# format for the GEO file is: GEO=path
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# format for the DS3_DOS_AT000x file name is: DS3AT=path
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# format for FFT algorithm for a cpu tests serie is: fftalg=ABC
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# format for options is: opt=option
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# option can be either a standard option of the fldiff script (-easy , -medium , -ridiculous),
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# options to tailor the analysis of the results after test completion:
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# -nofld don't run fldiff
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# -diflog apply diff/fldiff to the .log file
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# -DOS apply diff/fldiff to the o_DOS file
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# -DS2 apply diff/fldiff to the o_DS2_DOS file
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# +xml also apply diff/fldiff to the .cml file
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# or the following options to modify the flow of operations during the test:
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# -keepfn4
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# -istwfk1 for a cpu tests serie
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# -istwfk11 for a cpu tests serie
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#
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# default options to call fldiff are: -ignore -ignoreP
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#
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# Default file names for the test with Id NNN (1 to 3 characters string):
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# 1) mrg/mrgddb
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# fn1 = tNNN.ddb.out
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# 2) abinit/seq
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# fn1 = ../tNNN.in
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# fn2 = tNNN.out
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# fn3 = tNNNi
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# fn4 = tNNNo
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# fn5 = tNNN
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# fn6-fn9,psp1-psp4 = none
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# 4) ana/anaddb
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# fn1 = ../tNNN.in
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# fn2 = tNNN.out
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# fn3 = tNNN.ddb.in
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# fn3 can reside in the Test directory as a normal or g-zipped file
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# it will be copied, and unzipped if necessary, to the working directory before
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# the test and the copy will be deleted after
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# fn4 = tNNN.md
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# 5) cut3d
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# fn1 = ../tNNN.in
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# fn2 = tNNN.out
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# 6) aim
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# fn1 = ../tNNN.in
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# fn2 = tNNNi_DEN
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# fn3 = tNNN
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# fn4-fn5,psp1-psp2 = none
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# 7) conducti
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# fn1 = ../tNNN.in
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# fn2 = tNNN.out
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# fn3 = tNNN
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# 8) lwf
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# fn1 = ../tNNN.in
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# fn2 = ../tNNN.moldyn.in
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# fn3 = tNNN.out
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# fn4 = tNNN.wandata
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# 9) band2eps
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# fn1 = ../tNNN.in
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# fn2 = tNNN.out.eps
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# fn3 = ../tNNN.in.freq
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# fn4 = ../tNNN.in.displ
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# 10) macroave
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# fn1 = ../tNNN.in
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# fn2 = tNNN_DEN.MAV
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# fn3 = tNNN_DEN.PAV
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# fn4 = tNNN
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# 11) cpuserie [Xnn]
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# fn1 = inputX
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# fn2 is the Reference file which name is built with the serie letter X [A-D]
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# followed by a number; the default value for this number is 3
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# fn2 = reportX3
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#
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# ***********************************************************************
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# see the comments of the doserieX subroutine in the script RunTests.pl #
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# for explanations of the operations #
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# ***********************************************************************
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A1 cpuserie fftalg=101 opt=-istwfk11
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A2 cpuserie fftalg=200 opt=-istwfk11
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A3 cpuserie fftalg=112 opt=-istwfk11
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A4 cpuserie fftalg=401 opt=-istwfk11
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A5 cpuserie fftalg=412 opt=-istwfk11
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# fn2 number will be 6 for series number 6 or higher
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A6 cpuserie fn2=reportA6 fftalg=112
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A7 cpuserie fn2=reportA6 fftalg=412
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B1 cpuserie fftalg=101 opt=-istwfk1
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B2 cpuserie fftalg=200 opt=-istwfk1
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B3 cpuserie fftalg=112 opt=-istwfk1
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B4 cpuserie fftalg=401 opt=-istwfk1
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B5 cpuserie fftalg=412 opt=-istwfk1
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# fn2 number will be 6 for series number 6 or higher
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B6 cpuserie fn2=reportB6 fftalg=112
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B7 cpuserie fn2=reportB6 fftalg=412
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C3 cpuserie
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# Note that case D uses inputB
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D3 cpuserie fn1=inputB opt=-istwfk1
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