mirror of
https://github.com/nwchemgit/nwchem.git
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scripts for platforms using tcgmsg ipcv5:
MACX, INTERIX, etc ...
This commit is contained in:
Edoardo Apra
parent
6cf89260b4
commit
fb37c34619
2 changed files with 394 additions and 0 deletions
73
QA/doqmtests.tcg5
Executable file
73
QA/doqmtests.tcg5
Executable file
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#!/bin/csh -f
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#
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# $Id: doqmtests.tcg5,v 1.1 2004-05-21 15:38:29 edo Exp $
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#
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#--- small tests
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set np = 1
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if ($1 !="") then
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set np = $1
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endif
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./runtests.tcg5.unix procs $np auh2o autosym dft_he2+ h2mp2 h2o hess_h2o prop_h2o pyqa
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./runtests.tcg5.unix procs $np rimp2_ne scf_feco5 small_intchk tagcheck testtab
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./runtests.tcg5.unix procs $np h2o_dk u_sodft cosmo_h2o ch5n_nbo h2s_finite startag
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./runtests.tcg5.unix procs $np cosmo_trichloroethene esp esp_uhf dft_bsse
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./runtests.tcg5.unix procs $np dplot neda_nbo dft_meta
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./runtests.tcg5.unix procs $np et_zn_dimer vectors_rotate sad_ch3hf
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#--- small tests that should fail!
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echo ' '
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echo 'The oh2 test is testing the perl parsing script and SHOULD fail'
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./runtests.tcg5.unix procs $np oh2
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#--- medium tests
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./runtests.tcg5.unix procs $np dft_feco5
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./runtests.tcg5.unix procs $np dft_siosi3
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./runtests.tcg5.unix procs $np dft_x
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./runtests.tcg5.unix procs $np dft_mpw1k dft_li2freq
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echo 'The intermediate values for this test may cause some differences.'
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echo 'Please check the final values for the last optimized structure.'
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./runtests.tcg5.unix procs $np dielsalder
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echo 'The intermediate energy values for the numerical gradient '
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echo 'test may cause some differences.'
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echo 'Please check the final gradient values for correctness.'
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./runtests.tcg5.unix procs $np grad_ozone
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./runtests.tcg5.unix procs $np dft_ozone
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./runtests.tcg5.unix procs $np hess_c6h6
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./runtests.tcg5.unix procs $np intchk
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echo 'The intermediate values for this test may cause some differences.'
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echo 'Please check the final values for the last optimized structure.'
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./runtests.tcg5.unix procs $np sadsmall
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#./runtests.tcg5.unix procs $np sadbig
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./runtests.tcg5.unix procs $np br2_dk
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./runtests.tcg5.unix procs $np uo2_sodft
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./runtests.tcg5.unix procs $np uo2_sodft_grad
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./runtests.tcg5.unix procs $np si2cl6_gc
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./runtests.tcg5.unix procs $np pspw
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./runtests.tcg5.unix procs $np pspw_SiC
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./runtests.tcg5.unix procs $np pspw_md
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./runtests.tcg5.unix procs $np paw
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./runtests.tcg5.unix procs $np pspw_polarizability
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./runtests.tcg5.unix procs $np pspw_stress
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./runtests.tcg5.unix procs $np band
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./runtests.tcg5.unix procs $np tddft_h2o
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./runtests.tcg5.unix procs $np tddft_n2+
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./runtests.tcg5.unix procs $np tddft_ac_co
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./runtests.tcg5.unix procs $np tce_h2o
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./runtests.tcg5.unix procs $np tce_h2o_dipole
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./runtests.tcg5.unix procs $np tce_h2o_eomcc
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./runtests.tcg5.unix procs $np tce_uhf_uccsd
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./runtests.tcg5.unix procs $np tce_rohf_uccsd
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./runtests.tcg5.unix procs $np oniom1
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./runtests.tcg5.unix procs $np c60_ecp
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#--- long may not run on workstations
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./runtests.tcg5.unix procs $np aump2
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./runtests.tcg5.unix procs $np n2_ccsd
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./runtests.tcg5.unix procs $np uoverlap
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./runtests.tcg5.unix procs $np grad_nh3_trimer
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./runtests.tcg5.unix procs $np hess_nh3
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./runtests.tcg5.unix procs $np hess_nh3_dimer
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./runtests.tcg5.unix procs $np mp2_si2h6
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./runtests.tcg5.unix procs $np pbo_nesc1e
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./runtests.tcg5.unix procs $np bf_cis
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./runtests.tcg5.unix procs $np oniom3
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./runtests.tcg5.unix procs $np cytosine_ccsd
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./runtests.tcg5.unix procs $np h2o_selci
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321
QA/runtests.tcg5.unix
Executable file
321
QA/runtests.tcg5.unix
Executable file
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@ -0,0 +1,321 @@
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#!/bin/csh -f
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#
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# THIS assumes ./tests/
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#
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# UNIX workstation parallel and sequential execution of test jobs
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# Usage:
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# runtest.mpi.unix [procs nproc] testdir1 [testdir2 ...]
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#
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# Return 0 if all jobs complete successfully and outputs compare OK
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# with the correct output
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# Return 1 otherwise.
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#
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# Gets executable from environment variable NWCHEM_EXECUTABLE or
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# uses the daily NWChem release build
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# Gets nwparse.pl from enironement varialle NWPARSE or looks in your
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# nwchem tree for $NWCHEM_TOP/QA/nwparse.pl
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# A test is specified by the path to the directory containing
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# the test inputs and outputs. The input file is assumed to
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# begin with the same name as the directory.
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#
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# E.g., if the test is specified as ./small/o3grad then
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# - the input file will be ./small/o3grad/o3grad.nw
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# - the verified output will be ./small/o3grad/o3grad.out
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# A subdirectory of the current directory named scratchdir is deleted
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# and remade for each calculation, and deleted at job end.
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# A subdirectory of the current directory name testoutputs is made
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# if necessary and all outputs are routed there. Existing outputs
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# are overwritten. The name of the output file is formed by replacing
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# the trailing .nw with .out. In this directory is also put the
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# output of nwparse for the verified and the test outputs.
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set NWCHEM_PROJ_PATH = /msrc/proj/nwchem/bind
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if ($#argv == 0) then
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goto USAGE
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endif
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@ NPROC = 0
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@ argv_set_nproc = 0
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@ get_nproc = 0
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set args_2_use = removeme
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foreach argument ($argv)
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if ($get_nproc) then
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@ NPROC = $argument
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@ argv_set_nproc++
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@ get_nproc = 0
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else if ($argument == "procs") then
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@ get_nproc = 1
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else
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set args_2_use = ($args_2_use $argument)
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endif
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end
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#
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# now remove first dummy argument from args_2_use
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set args_2_use = ($args_2_use[2-])
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set CURDIR = $cwd
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# Figure out where the executable is.
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if ($?NWCHEM_EXECUTABLE) then
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set NWCHEM = $NWCHEM_EXECUTABLE
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else
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set NWCHEM = $NWCHEM_PROJ_PATH/nwchem
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endif
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#if (! -x $NWCHEM) then
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# echo cannot execute $NWCHEM
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# exit 1
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#endif
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# Figure out where the nwparse.pl script is.
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if (! $?NWPARSE) then
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if (-f nwparse.pl) then
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set NWPARSE = $CURDIR/nwparse.pl
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else if ($?NWCHEM_TOP) then
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set NWPARSE = $NWCHEM_TOP/QA/nwparse.pl
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else
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echo Cannot find nwparse.pl. Set NWPARSE or NWCHEM_TOP appropriately.
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exit 1
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endif
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endif
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# Run the tests one at a time
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set SCRATCHDIR = $CURDIR/scratchdir
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set TESTOUTPUTS = $CURDIR/testoutputs
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if (! -d $TESTOUTPUTS) then
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mkdir $TESTOUTPUTS
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if ($status) then
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echo cannot make directory $TESTOUTPUTS
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exit 1
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endif
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endif
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set overall_status = 0
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foreach TEST ($args_2_use)
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cd $CURDIR
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set TEST = tests/$TEST
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set TESTDIR = $TEST
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set STUB = `basename $TEST`
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#
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# if $TEST is not a directory try use as root of filenames
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#
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if(! -d $TEST) then
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set TESTDIR = `echo $TEST | sed 's+/[^/]*$++'`
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endif
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#
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# if $TESTDIR not directory skip
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#
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if(! -d $TESTDIR) then
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echo could not find job in $TEST
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echo ignoring this failure
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continue
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endif
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echo " "
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echo " Running $TESTDIR/$STUB "
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echo " "
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# Clean the scratch directory and copy the input and verified output
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# files to the scratch and test output directories
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echo " cleaning scratch"
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/bin/rm -rf $SCRATCHDIR
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mkdir $SCRATCHDIR
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if ($status) then
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echo failed to make $SCRATCHDIR
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exit 1
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endif
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echo " copying input and verified output files"
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set OUTPUTFILE = $STUB.out
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set INPUTFILE = $STUB.nw
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#
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# MD input files
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#
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set TESTFILE = $STUB.tst
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set RESTARTFILE = $STUB.rst
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set RDFINPUTFILE = $STUB.rdi
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set MRINPUTFILE = $STUB.mri
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set TOPOLOGYFILE = (`echo $STUB.top | sed 's/_.*\././'`)
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set PDBFILE = (`echo $STUB.pdb | sed 's/_.*\././'`)
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#
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# ESP file
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#
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set ESPFILE = $STUB.q
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#
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set md_test_run = 0
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#
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set esp_test_run = 0
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if( -f $TESTDIR/$ESPFILE) then
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set esp_test_run = 1
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endif
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#
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if (! -f $TESTDIR/$INPUTFILE) then
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echo cannot access $TESTDIR/$INPUTFILE
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set overall_status = 1
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continue
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endif
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cp $TESTDIR/$INPUTFILE $SCRATCHDIR
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if (-f $TESTOUTPUTS/$STUB.ok.out) /bin/rm -f $TESTOUTPUTS/$STUB.ok.out
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if($md_test_run) then
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if(-f $TESTDIR/$OUTPUTFILE) cp $TESTDIR/$OUTPUTFILE $TESTOUTPUTS/$STUB.ok.out
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else
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cp $TESTDIR/$OUTPUTFILE $TESTOUTPUTS/$STUB.ok.out
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endif
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#
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# copy the ESP file
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#
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if($esp_test_run) then
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cp $TESTDIR/$ESPFILE $TESTOUTPUTS/$STUB.ok.q
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endif
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#
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# Run the calculation in the scratch directory
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cd $SCRATCHDIR
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if (-f $TESTOUTPUTS/$STUB.out) /bin/rm -f $TESTOUTPUTS/$STUB.out
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echo " running nwchem ($NWCHEM)"
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set x="%Uu %Ss %E %P (%Xt+%Dds+%Kavg+%Mmax)k %Ii+%Oo %Fpf %Wswaps"
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set time=(1 "$x")
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echo -n " "
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#
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# MD creates it own $STUB.out
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#
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#
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if ($NPROC) then
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#echo "launching"
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#echo "nwchem exex is" $NWCHEM
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cp $INPUTFILE nwchem.nw
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$NWCHEM -np $NPROC >& $TESTOUTPUTS/$OUTPUTFILE
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@ runstatus = $status
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else
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$NWCHEM >& $TESTOUTPUTS/$OUTPUTFILE
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@ runstatus = $status
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endif
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#
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#
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if ($runstatus) then
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echo " NWChem execution failed"
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set overall_status = 1
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continue
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endif
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set time=(60 "$x")
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cd $TESTOUTPUTS
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# Now verify the output
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echo -n " verifying output ... "
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perl $NWPARSE $STUB.out >& /dev/null
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if ($status) then
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echo nwparse.pl failed on test output $STUB.out
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set overall_status = 1
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continue
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endif
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perl $NWPARSE $STUB.ok.out >& /dev/null
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if ($status) then
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echo nwparse.pl failed on verified output $STUB.ok.out
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set overall_status = 1
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continue
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endif
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diff -w $STUB.ok.out.nwparse $STUB.out.nwparse >& /dev/null
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@ diff1status = $status
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#
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#
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if ($diff1status) then
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echo "failed"
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set overall_status = 1
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continue
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else
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#
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# diff MD test files
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#
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if(!($md_test_run)&& !($esp_test_run)) then # Now verify the output
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echo "OK"
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else if($esp_test_run) then
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cp $SCRATCHDIR/$ESPFILE $TESTOUTPUTS/.
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# echo "doing ls -l " $STUB.ok.q $STUB.q
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# echo `ls -l $STUB.ok.q $STUB.q`
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diff -w $STUB.ok.q $STUB.q >& /dev/null
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if($status) then
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echo "ESP comparison failed"
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set overall_status = 1
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continue
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else
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echo "ESP charges match"
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endif
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else
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echo -n " verifying test ....... "
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#
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if(-f $STUB.tst) then
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diff -w $STUB.ok.tst $STUB.tst >& /dev/null
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if($status) then
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echo "failed"
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set overall_status = 1
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continue
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else
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echo "completed"
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endif
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else
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echo "skipped"
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echo -n " verifying topology ... "
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set ttt = (`diff -w $STUB.ok.tst $TOPOLOGYFILE | wc -l`)
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if($ttt == 4) then
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echo "completed "
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else
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echo "failed"
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set overall_status = 1
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continue
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endif
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endif
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endif
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endif
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end
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cd $CURDIR
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/bin/rm -rf $SCRATCHDIR
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echo " "
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if ($overall_status) then
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echo Failed
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else
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echo OK
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endif
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exit $overall_status
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USAGE:
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echo "runtest.unix [-procs nproc] testdir1 [testdir2 ...]"
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echo " -procs nproc sets the number of processors to use"
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exit 0
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