File: nqetests

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nwchem 7.0.2-1
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file content (84 lines) | stat: -rwxr-xr-x 3,575 bytes parent folder | download | duplicates (4)
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#!/bin/csh
#
# $Id$
#
#---   small tests
cd ~/nwchem/QA/tests/auh2o
nwdebug auh2o.nw -queue debug -accnt mp15 -procs 2 -time 1999
cd ~/nwchem/QA/tests/auh2o
nwdebug auh2o.nw -queue debug -accnt mp15 -procs 4 -time 1999
cd ~/nwchem/QA/tests/autosym
nwdebug autosym.nw -queue debug -accnt mp15 -procs 2 -time 1999
nwdebug autosym.nw -queue debug -accnt mp15 -procs 4 -time 1999
cd ~/nwchem/QA/tests/dft_he2+
nwdebug dft_he2+.nw -queue debug -accnt mp15 -procs 4 -time 1900
nwdebug dft_he2+.nw -queue debug -accnt mp15 -procs 16 -time 1900
cd ~/nwchem/QA/tests/h2mp2
nwdebug h2mp2.nw -queue debug -accnt mp15 -procs 2 -time 1999
cd ~/nwchem/QA/tests/h2o
nwdebug h2o.nw -queue debug -accnt mp15 -procs 2 -time 1999
cd ~/nwchem/QA/tests/hess_h2o
nwdebug hess_h2o.nw -queue debug -accnt mp15 -procs 3 -time 1999
cd ~/nwchem/QA/tests/prop_h2o
nwdebug prop_h2o.nw -queue debug -accnt mp15 -procs 2 -time 1999
cd ~/nwchem/QA/tests/pyqa
nwdebug pyqa.nw -queue debug -accnt mp15 -procs 2 -time 1999
cd ~/nwchem/QA/tests/rimp2_ne
nwdebug rimp2_ne.nw -queue debug -accnt mp15 -procs 2 -time 1999
cd ~/nwchem/QA/tests/sadsmall
nwdebug sadsmall.nw -queue debug -accnt mp15 -procs 2 -time 1999
cd ~/nwchem/QA/tests/scf_feco5
nwdebug scf_feco5.nw -queue debug -accnt mp15 -procs 4 -time 1999
cd ~/nwchem/QA/tests/small_intchk
nwdebug small_intchk.nw -queue debug -accnt mp15 -procs 4 -time 1999
cd ~/nwchem/QA/tests/tagcheck
nwdebug tagcheck.nw -queue debug -accnt mp15 -procs 2 -time 1999
cd ~/nwchem/QA/tests/testtab
nwdebug testtab.nw -queue debug -accnt mp15 -procs 2 -time 1999
cd ~/nwchem/QA/tests/h2o_dk
nwdebug startag.nw -queue debug -accnt mp15 -procs 2 -time 1999
cd ~/nwchem/QA/tests/startag
nwdebug h2o_dk.nw -queue debug -accnt mp15 -procs 2 -time 1999
cd ~/nwchem/QA/tests/neda_nbo
nwdebug neda_nbo.nw -queue debug -accnt mp15 -procs 2 -time 1999
cd ~/nwchem/QA/tests/ch5n_nbo
nwdebug ch5n_nbo.nw -queue debug -accnt mp15 -procs 2 -time 1999
cd ~/nwchem/QA/tests/c4h4_wfn
nwdebug c4h4_wfn.nw -queue debug -accnt mp15 -procs 2 -time 1999
#---   small tests that should fail!
cd ~/nwchem/QA/tests/oh2
nwdebug oh2.nw -queue debug -accnt mp15 -procs 2 -time 1999
#---   medium tests
cd ~/nwchem/QA/tests/dft_feco5 
nwdebug dft_feco5.nw -accnt mp15 -procs 16 -time 3600
cd ~/nwchem/QA/tests/dft_ozone
nwdebug dft_ozone.nw -accnt mp15 -procs 2 -time 3600 
cd ~/nwchem/QA/tests/dft_siosi3
nwdebug dft_siosi3.nw -accnt mp15 -procs 8 -time 3600
cd ~/nwchem/QA/tests/dielsalder
nwdebug dielsalder.nw -accnt mp15 -procs 4 -time 3600
cd ~/nwchem/QA/tests/grad_ozone
nwdebug grad_ozone.nw -accnt mp15 -procs 3 -time 3600
cd ~/nwchem/QA/tests/hess_c6h6
nwdebug hess_c6h6.nw -accnt mp15 -procs 7 -time 3600
cd ~/nwchem/QA/tests/intchk
nwdebug intchk.nw -accnt mp15 -procs 5 -time 7200
cd ~/nwchem/QA/tests/sadbig
nwdebug sadbig.nw -accnt mp15 -procs 6 -time 3600
cd ~/nwchem/QA/tests/br2_dk
nwdebug br2_dk.nw -accnt mp15 -procs 6 -time 3600
cd ~/nwchem/QA/tests/h2o_vscf
nwdebug h2o_vscf.nw -accnt mp15 -procs 2 -time 3600
#---   long  may not run on workstations
cd ~/nwchem/QA/tests/aump2 
nwdebug aump2 .nw -accnt mp15 -procs 64 -time 3600
cd ~/nwchem/QA/tests/grad_nh3_trimer 
nwdebug grad_nh3_trimer .nw -accnt mp15 -procs 128 -time 3600
cd ~/nwchem/QA/tests/hess_nh3
nwdebug hess_nh3.nw -accnt mp15 -procs 72 -time 7200
cd ~/nwchem/QA/tests/hess_nh3_dimer
nwdebug hess_nh3_dimer.nw -accnt mp15 -procs 256 -time 14900
cd ~/nwchem/QA/tests/mp2_si2h6
nwdebug mp2_si2h6.nw -accnt mp15 -procs 128 -time 7200
cd ~/nwchem/QA/tests/uoverlap
nwdebug uoverlap.nw -accnt mp15 -procs 33 -time 3600