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you can pass an optional argument that is the number of processors

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Edoardo Apra 2004-05-21 01:09:10 +00:00
parent 8b9157d306
commit 678d16402f
1 changed files with 56 additions and 52 deletions
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QA/doqmtests
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@ -1,69 +1,73 @@
#!/bin/csh -f
#
# $Id: doqmtests,v 1.44 2004-05-19 01:53:58 edo Exp $
# $Id: doqmtests,v 1.45 2004-05-21 01:09:10 edo Exp $
#
#--- small tests
./runtests.unix auh2o autosym dft_he2+ h2mp2 h2o hess_h2o prop_h2o pyqa
./runtests.unix rimp2_ne scf_feco5 small_intchk tagcheck testtab
./runtests.unix h2o_dk u_sodft cosmo_h2o ch5n_nbo h2s_finite startag
./runtests.unix cosmo_trichloroethene esp esp_uhf dft_bsse
./runtests.unix dplot neda_nbo dft_meta
./runtests.unix et_zn_dimer vectors_rotate sad_ch3hf
set np = 1
if ($1 !="") then
set np = $1
endif
./runtests.unix procs $np auh2o autosym dft_he2+ h2mp2 h2o hess_h2o prop_h2o pyqa
./runtests.unix procs $np rimp2_ne scf_feco5 small_intchk tagcheck testtab
./runtests.unix procs $np h2o_dk u_sodft cosmo_h2o ch5n_nbo h2s_finite startag
./runtests.unix procs $np cosmo_trichloroethene esp esp_uhf dft_bsse
./runtests.unix procs $np dplot neda_nbo dft_meta
./runtests.unix procs $np et_zn_dimer vectors_rotate sad_ch3hf
#--- small tests that should fail!
echo ' '
echo 'The oh2 test is testing the perl parsing script and SHOULD fail'
./runtests.unix oh2
./runtests.unix procs $np oh2
#--- medium tests
./runtests.unix dft_feco5
./runtests.unix dft_siosi3
./runtests.unix dft_x
./runtests.unix dft_mpw1k dft_li2freq
./runtests.unix procs $np dft_feco5
./runtests.unix procs $np dft_siosi3
./runtests.unix procs $np dft_x
./runtests.unix procs $np dft_mpw1k dft_li2freq
echo 'The intermediate values for this test may cause some differences.'
echo 'Please check the final values for the last optimized structure.'
./runtests.unix dielsalder
./runtests.unix procs $np dielsalder
echo 'The intermediate energy values for the numerical gradient '
echo 'test may cause some differences.'
echo 'Please check the final gradient values for correctness.'
./runtests.unix grad_ozone
./runtests.unix dft_ozone
./runtests.unix hess_c6h6
./runtests.unix intchk
./runtests.unix procs $np grad_ozone
./runtests.unix procs $np dft_ozone
./runtests.unix procs $np hess_c6h6
./runtests.unix procs $np intchk
echo 'The intermediate values for this test may cause some differences.'
echo 'Please check the final values for the last optimized structure.'
./runtests.unix sadsmall
#./runtests.unix sadbig
./runtests.unix br2_dk
./runtests.unix uo2_sodft
./runtests.unix uo2_sodft_grad
./runtests.unix si2cl6_gc
./runtests.unix pspw
./runtests.unix pspw_SiC
./runtests.unix pspw_md
./runtests.unix paw
./runtests.unix pspw_polarizability
./runtests.unix pspw_stress
./runtests.unix band
./runtests.unix tddft_h2o
./runtests.unix tddft_n2+
./runtests.unix tddft_ac_co
./runtests.unix tce_h2o
./runtests.unix tce_h2o_dipole
./runtests.unix tce_h2o_eomcc
./runtests.unix tce_uhf_uccsd
./runtests.unix tce_rohf_uccsd
./runtests.unix oniom1
./runtests.unix c60_ecp
./runtests.unix procs $np sadsmall
#./runtests.unix procs $np sadbig
./runtests.unix procs $np br2_dk
./runtests.unix procs $np uo2_sodft
./runtests.unix procs $np uo2_sodft_grad
./runtests.unix procs $np si2cl6_gc
./runtests.unix procs $np pspw
./runtests.unix procs $np pspw_SiC
./runtests.unix procs $np pspw_md
./runtests.unix procs $np paw
./runtests.unix procs $np pspw_polarizability
./runtests.unix procs $np pspw_stress
./runtests.unix procs $np band
./runtests.unix procs $np tddft_h2o
./runtests.unix procs $np tddft_n2+
./runtests.unix procs $np tddft_ac_co
./runtests.unix procs $np tce_h2o
./runtests.unix procs $np tce_h2o_dipole
./runtests.unix procs $np tce_h2o_eomcc
./runtests.unix procs $np tce_uhf_uccsd
./runtests.unix procs $np tce_rohf_uccsd
./runtests.unix procs $np oniom1
./runtests.unix procs $np c60_ecp
#--- long may not run on workstations
./runtests.unix aump2
./runtests.unix n2_ccsd
./runtests.unix uoverlap
./runtests.unix grad_nh3_trimer
./runtests.unix hess_nh3
./runtests.unix hess_nh3_dimer
./runtests.unix mp2_si2h6
./runtests.unix pbo_nesc1e
./runtests.unix bf_cis
./runtests.unix oniom3
./runtests.unix cytosine_ccsd
./runtests.unix h2o_selci
./runtests.unix procs $np aump2
./runtests.unix procs $np n2_ccsd
./runtests.unix procs $np uoverlap
./runtests.unix procs $np grad_nh3_trimer
./runtests.unix procs $np hess_nh3
./runtests.unix procs $np hess_nh3_dimer
./runtests.unix procs $np mp2_si2h6
./runtests.unix procs $np pbo_nesc1e
./runtests.unix procs $np bf_cis
./runtests.unix procs $np oniom3
./runtests.unix procs $np cytosine_ccsd
./runtests.unix procs $np h2o_selci