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Split SE/regtest-2 to speed up BG/Q regtest
svn-origin-rev: 16325
This commit is contained in:
Iain Bethune
parent
203e17cfe3
commit
c3bcbb6686
63 changed files with 77 additions and 34 deletions
39
tests/SE/regtest-2-1/TEST_FILES
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39
tests/SE/regtest-2-1/TEST_FILES
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@ -0,0 +1,39 @@
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# runs are executed in the same order as in this file
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# the second field tells which test should be run in order to compare with the last available output
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# e.g. 0 means do not compare anything, running is enough
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# 1 compares the last total energy in the file
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# for details see cp2k/tools/do_regtest
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H2O-MNDO.inp 3 1.0E-14 -351.41062851273358
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c2h4.inp 3 1.0E-14 -311.78373390456750
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ch2o.inp 3 1.0E-14 -475.58698781898636
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ch4.inp 3 1.0E-14 -180.05471494670974
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ch4-restart.inp 3 1.0E-14 -180.05471494670982
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h2o.inp 3 1.0E-14 -348.56201315272006
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h2o_lsd.inp 3 1.0E-14 -348.56201315083575
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h2op.inp 3 1.0E-14 -325.35457974557710
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hcn.inp 3 1.0E-14 -346.49686119222844
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hf.inp 3 1.0E-14 -499.98506659307861
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nh4.inp 3 1.0E-14 -256.98965446201572
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st.inp 3 1.0E-14 -2068.33296097919174
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# test the initial adaptation to OT
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ch4-ot.inp 3 1.0E-14 -180.05385433112914
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h2o_lsd-ot.inp 3 2e-14 -348.56201309940252
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# tests for high-spin ROKS
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O-ROKS.inp 3 1.0E-14 -316.09951999999998
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O2-ROKS.inp 3 1.0E-14 -641.56947944509795
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NO2-ROKS.inp 3 1.0E-14 -746.41195758854042
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hf_z.inp 3 1.0E-14 -499.28113628477763
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h2o_meta.inp 2 1.0E-14 -0.127588615393E+02
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# PDG
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H2O-PDDG.inp 3 1.0E-14 -327.87747718063764
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# PM6
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b2h6_pm6.inp 3 1.0E-14 -191.26932146375466
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ch2o_pm6.inp 3 1.0E-14 -440.23051289700749
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hcn_pm6.inp 3 1e-09 -314.52868313880822
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md.inp 11 1e-09 -233.39676101751502
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# d-orbitals analytical der
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O2-ROKS-PM6.inp 3 1.0E-14 -580.14588779285589
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hcl.inp 3 1.0E-14 -279.22122951626676
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hcl_ot.inp 3 1E-12 -279.22471953343342
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hcl_z.inp 3 1.0E-14 -279.21403016786405
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#EOF
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@ -3,40 +3,8 @@
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# e.g. 0 means do not compare anything, running is enough
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# 1 compares the last total energy in the file
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# for details see cp2k/tools/do_regtest
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H2O-MNDO.inp 3 1.0E-14 -351.41062851273358
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c2h4.inp 3 1.0E-14 -311.78373390456750
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ch2o.inp 3 1.0E-14 -475.58698781898636
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ch4.inp 3 1.0E-14 -180.05471494670974
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ch4-restart.inp 3 1.0E-14 -180.05471494670982
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h2o.inp 3 1.0E-14 -348.56201315272006
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h2o_lsd.inp 3 1.0E-14 -348.56201315083575
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h2op.inp 3 1.0E-14 -325.35457974557710
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hcn.inp 3 1.0E-14 -346.49686119222844
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hf.inp 3 1.0E-14 -499.98506659307861
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nh4.inp 3 1.0E-14 -256.98965446201572
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st.inp 3 1.0E-14 -2068.33296097919174
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# test the initial adaptation to OT
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ch4-ot.inp 3 1.0E-14 -180.05385433112914
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h2o_lsd-ot.inp 3 2e-14 -348.56201309940252
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# tests for high-spin ROKS
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O-ROKS.inp 3 1.0E-14 -316.09951999999998
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O2-ROKS.inp 3 1.0E-14 -641.56947944509795
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NO2-ROKS.inp 3 1.0E-14 -746.41195758854042
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hf_z.inp 3 1.0E-14 -499.28113628477763
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h2o_meta.inp 2 1.0E-14 -0.127588615393E+02
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# PDG
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H2O-PDDG.inp 3 1.0E-14 -327.87747718063764
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# PM6
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b2h6_pm6.inp 3 1.0E-14 -191.26932146375466
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ch2o_pm6.inp 3 1.0E-14 -440.23051289700749
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hcn_pm6.inp 3 1e-09 -314.52868313880822
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md.inp 11 1e-09 -233.39676101751502
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# d-orbitals analytical der
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O2-ROKS-PM6.inp 3 1.0E-14 -580.14588779285589
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# d-orbitals analytical der continued from regtest-2-1
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Pt-cis-2xpet3Cl2.inp 3 8e-14 -3116.62376488246764
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hcl.inp 3 1.0E-14 -279.22122951626676
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hcl_ot.inp 3 1E-12 -279.22471953343342
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hcl_z.inp 3 1.0E-14 -279.21403016786405
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ZrF2-PM6.inp 3 4e-13 -986.05934590955474
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Hg_cat.inp 3 1.0E-14 -17.60873200000000
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Hg_dicat.inp 29 1.0E-14 679.86329923655944
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1
tests/SE/regtest-2-2/TEST_FILES_RESET
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1
tests/SE/regtest-2-2/TEST_FILES_RESET
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#
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34
tests/SE/regtest-2-2/ch2o.inp
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34
tests/SE/regtest-2-2/ch2o.inp
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&FORCE_EVAL
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METHOD Quickstep
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&PRINT
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&GRID_INFORMATION
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&END GRID_INFORMATION
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&END PRINT
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&DFT
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&QS
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METHOD AM1
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&SE
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&END
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&END QS
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&SCF
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SCF_GUESS ATOMIC
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&END SCF
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&END DFT
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&SUBSYS
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&CELL
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ABC 20.0 20.0 20.0
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PERIODIC NONE
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&END CELL
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&COORD
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O 0.051368 0.000000 0.000000
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C 1.278612 0.000000 0.000000
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H 1.870460 0.939607 0.000000
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H 1.870460 -0.939607 0.000000
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&END COORD
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&END SUBSYS
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&END FORCE_EVAL
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&GLOBAL
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PROJECT ch2o
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RUN_TYPE GEO_OPT
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&END GLOBAL
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@ -3,6 +3,8 @@
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# Directories have been reordered according the execution time needed for a gfortran pdbg run using 2 MPI tasks
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# in case a new directory is added just add it at the top of the list..
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# the order will be regularly checked and modified...
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SE/regtest-2-1
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SE/regtest-2-2
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QS/regtest-hfx-block libint
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Fist/regtest-plumed plumed1.3
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Fist/regtest-plumed2 plumed2
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@ -18,7 +20,6 @@ QS/regtest-ps-implicit-2-1
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QS/regtest-ri-rpa libint
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QS/regtest-ps-implicit-1-1 fftw3
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QS/regtest-slab
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SE/regtest-2
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QS/regtest-ps-implicit-1-3 fftw3
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QS/regtest-hfx libint
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QS/regtest-rtp-3
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