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xTB regtests refactored (#406)
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* xTB regtests refactored

* Adjust debug settings

* Adjust regtest target value
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@juerghutter
juerghutter committed Jun 7, 2019
1 parent b85e39d commit ae870c9
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Showing 15 changed files with 68 additions and 50 deletions.
1 change: 1 addition & 0 deletions tests/TEST_DIRS
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Expand Up @@ -11,6 +11,7 @@ xTB/regtest-1
xTB/regtest-2
xTB/regtest-3
xTB/regtest-4
xTB/regtest-5
QS/regtest-almo-strong
QS/regtest-elpa-2 elpa
QS/regtest-cdft-5
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9 changes: 3 additions & 6 deletions tests/xTB/regtest-1/TEST_FILES
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Expand Up @@ -9,14 +9,11 @@ ch2o_lsd.inp 1 1.0E-12 -7.19650182
ch2o_smear.inp 1 1.0E-12 -7.19650182424155
tmol.inp 1 1.0E-12 -41.90853885813245
h2.inp 1 1.0E-12 -1.03458111733093
h2o-md.inp 1 1.0E-12 -185.15731412756392
h2o_str.inp 1 1.0E-12 -46.12964016870387
h2o-atprop.inp 1 1.0E-10 -185.17668389962344
h2o-md.inp 1 1.0E-12 -185.14802701318180
h2o_str.inp 1 1.0E-12 -5.76547341028092
h2o-atprop.inp 1 1.0E-10 -185.16704903931230
h2o-atprop0.inp 1 1.0E-12 -187.45499307089042
si_geo.inp 1 1.0E-12 -14.55678348854957
si_kp.inp 1 1.0E-12 -14.75431646498735
h2o_dimer.inp 1 1.0E-12 -11.54506384130837
AdeThyvdW.inp 1 1.0E-12 -58.89501875211175
ice.inp 1 1.0E-10 -370.501223771625689
ice2.inp 1 1.0E-10 -46.30633640965694
#EOF
7 changes: 4 additions & 3 deletions tests/xTB/regtest-1/h2o-atprop.inp
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Expand Up @@ -16,7 +16,8 @@
&END
&END QS
&SCF
SCF_GUESS CORE
SCF_GUESS MOPAC
EPS_SCF 1.E-5
&MIXING
METHOD DIRECT_P_MIXING
ALPHA 0.75
Expand All @@ -25,7 +26,7 @@
&END SCF
&POISSON
&EWALD
O_SPLINE 8
O_SPLINE 6
&END EWALD
&END POISSON
&END DFT
Expand Down Expand Up @@ -141,7 +142,7 @@
&MOTION
&MD
ENSEMBLE NPT_I
STEPS 5
STEPS 3
TIMESTEP 0.48
TEMPERATURE 330.0
&THERMOSTAT
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4 changes: 3 additions & 1 deletion tests/xTB/regtest-1/h2o-md.inp
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Expand Up @@ -11,12 +11,14 @@
&END QS
&SCF
SCF_GUESS MOPAC
EPS_SCF 1.e-5
&OT
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
&END
&OUTER_SCF
MAX_SCF 10
EPS_SCF 1.e-5
&END
MAX_SCF 10
&END SCF
Expand Down Expand Up @@ -133,7 +135,7 @@
&MOTION
&MD
ENSEMBLE NVE
STEPS 5
STEPS 3
TIMESTEP 0.48
TEMPERATURE 330.0
&END MD
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6 changes: 3 additions & 3 deletions tests/xTB/regtest-1/h2o_str.inp
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@@ -1,4 +1,4 @@
@SET NREP 2
@SET NREP 1
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
&DFT
Expand All @@ -16,7 +16,7 @@
ALPHA 0.25
&END
MAX_SCF 200
EPS_SCF 1.e-10
EPS_SCF 1.e-7
&END SCF
&KPOINTS
SCHEME NONE
Expand All @@ -32,7 +32,7 @@
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END
&CELL
ABC 7.0 7.0 7.0
ABC 5.0 5.0 10.0
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END CELL
&COORD
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4 changes: 0 additions & 4 deletions tests/xTB/regtest-1/si_kp.inp
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Expand Up @@ -5,16 +5,12 @@
METHOD xTB
&xTB
DO_EWALD T
&PARAMETER
DISPERSION_PARAMETER_FILE dftd3.dat
&END PARAMETER
&END XTB
&END QS
&POISSON
&EWALD
ALPHA 2.0
EWALD_TYPE SPME
GMAX 24
&END EWALD
&END POISSON
&KPOINTS
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18 changes: 7 additions & 11 deletions tests/xTB/regtest-2/H2O-field.inp
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Expand Up @@ -18,16 +18,13 @@
SCHEME GAMMA
&END
&SCF
EPS_SCF 1.e-8
MAX_SCF 90
EPS_SCF 1.e-7
MAX_SCF 30
&MIXING
METHOD DIRECT_P_MIXING
ALPHA 0.40
&END
&END SCF
&POISSON
&EWALD
ALPHA 1.0
EWALD_TYPE SPME
GMAX 75
&END EWALD
&END POISSON
&PERIODIC_EFIELD
POLARISATION 0 0 1
INTENSITY 0.005
Expand All @@ -48,12 +45,11 @@
PROJECT H2O-field
PRINT_LEVEL LOW
RUN_TYPE DEBUG
#RUN_TYPE ENERGY_FORCE
&END GLOBAL
&DEBUG
DEBUG_FORCES T
DEBUG_STRESS_TENSOR F
STOP_ON_MISMATCH T
DX 0.001
DX 0.0002
&END DEBUG

4 changes: 2 additions & 2 deletions tests/xTB/regtest-3/TEST_FILES
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Expand Up @@ -5,7 +5,7 @@
# for details see cp2k/tools/do_regtest
NdF3.inp 1 1.0E-12 -16.30904020314352
h2o_rtp.inp 1 1.0E-12 -5.76549019125162
h2o_emd.inp 1 1.0E-12 -5.76506732019269
h2o_emd.inp 1 1.0E-12 -5.76683221361977
si8_wan.inp 1 1.0E-12 -14.36403406085475
si_kp.inp 1 1.0E-12 -14.75266668089111
tmol.inp 1 1.0E-12 -41.90853885813247
Expand All @@ -17,5 +17,5 @@ ch2o_mos.inp 1 1.0E-12 -7.21158537
si_print.inp 1 1.0E-12 -14.75266668089325
si_band.inp 1 1.0E-12 -14.75266668089325
H2O-geo-pdos.inp 1 1.0E-12 -5.76984102059289
graphite-stm.inp 1 1.0E-12 -7.91368202892357
graphite-stm.inp 1 1.0E-12 -7.91352193418221
#EOF
2 changes: 2 additions & 0 deletions tests/xTB/regtest-3/graphite-stm.inp
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Expand Up @@ -6,6 +6,7 @@
&xTB
DO_EWALD T
&END
EPS_DEFAULT 1.e-8
&END QS
&MGRID
CUTOFF 100
Expand All @@ -16,6 +17,7 @@
EPS_SCF 1.E-6
MAX_SCF 30
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
ENERGY_GAP 0.01
&END
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10 changes: 5 additions & 5 deletions tests/xTB/regtest-3/h2o_emd.inp
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Expand Up @@ -8,9 +8,9 @@
&END QS
&SCF
SCF_GUESS MOPAC
&MIXING
METHOD DIRECT_P_MIXING
ALPHA 0.2
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
&END
MAX_SCF 20
&END SCF
Expand All @@ -31,7 +31,7 @@
&END DFT
&SUBSYS
&CELL
ABC 9.865 9.865 9.865
ABC 6.000 6.000 6.000
&END CELL
&COORD
O -4.583 5.333 1.560 H2O
Expand All @@ -48,7 +48,7 @@
&MOTION
&MD
ENSEMBLE NVE
STEPS 20
STEPS 10
TIMESTEP [au_t] 0.5
TEMPERATURE 330.0
&END MD
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22 changes: 16 additions & 6 deletions tests/xTB/regtest-1/AdeThyvdW.inp → tests/xTB/regtest-5/AdeThyvdW.inp
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@@ -1,26 +1,34 @@
&GLOBAL
PROJECT ATvdW
RUN_TYPE DEBUG
PRINT_LEVEL MEDIUM
PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
&DFT
&QS
METHOD xTB
EPS_DEFAULT 1.0e-12
EPS_DEFAULT 1.0e-20
&xTB
DO_EWALD FALSE
&END xTB
&END QS
&SCF
SCF_GUESS MOPAC
MAX_SCF 200
EPS_SCF 1.0e-7
MAX_SCF 10
EPS_SCF 5.0e-6
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&OUTER_SCF
MAX_SCF 10
EPS_SCF 5.0e-6
&END
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 10.0 10.0 10.0
ABC 12.0 12.0 12.0
PERIODIC NONE
&END CELL
&COORD
Expand Down Expand Up @@ -60,5 +68,7 @@
&END FORCE_EVAL
&DEBUG
DEBUG_FORCES .TRUE.
STOP_ON_MISMATCH .FALSE.
STOP_ON_MISMATCH .TRUE.
DX 1.0E-3
EPS_NO_ERROR_CHECK 2.0E-5
&END DEBUG
9 changes: 9 additions & 0 deletions tests/xTB/regtest-5/TEST_FILES
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@@ -0,0 +1,9 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
AdeThyvdW.inp 1 1.0E-12 -58.89501875071196
ice.inp 1 1.0E-10 -46.31849039679943
ice2.inp 1 1.0E-10 -46.30633640965694
#EOF
1 change: 1 addition & 0 deletions tests/xTB/regtest-5/TEST_FILES_RESET
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@@ -0,0 +1 @@
##
10 changes: 5 additions & 5 deletions tests/xTB/regtest-1/ice.inp → tests/xTB/regtest-5/ice.inp
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@@ -1,4 +1,4 @@
@SET NREP 2
@SET NREP 1
&GLOBAL
PRINT_LEVEL low
RUN_TYPE DEBUG
Expand All @@ -8,7 +8,7 @@
DEBUG_FORCES no
DEBUG_STRESS_TENSOR yes
EPS_NO_ERROR_CHECK 1.0E-4
DX 2.E-4
DX 2.E-3
STOP_ON_MISMATCH yes
&END DEBUG

Expand All @@ -24,7 +24,7 @@
SCHEME NONE
&END
&QS
EPS_DEFAULT 1.0E-12
EPS_DEFAULT 1.0E-18
EXTRAPOLATION ASPC
EXTRAPOLATION_ORDER 3
METHOD xTB
Expand All @@ -33,15 +33,15 @@
&END xTB
&END QS
&SCF
EPS_SCF 1.0E-6
EPS_SCF 1.0E-7
MAX_SCF 10
SCF_GUESS MOPAC
&OT on
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
&END OT
&OUTER_SCF on
EPS_SCF 1.0E-6
EPS_SCF 1.0E-7
MAX_SCF 10
&END OUTER_SCF
&END SCF
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11 changes: 7 additions & 4 deletions tests/xTB/regtest-1/ice2.inp → tests/xTB/regtest-5/ice2.inp
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Expand Up @@ -7,7 +7,7 @@
DEBUG_FORCES no
DEBUG_STRESS_TENSOR yes
EPS_NO_ERROR_CHECK 1.0E-4
DX 1.E-3
DX 4.E-3
STOP_ON_MISMATCH yes
&END DEBUG

Expand All @@ -24,16 +24,19 @@
&END
&QS
EPS_DEFAULT 1.0E-14
EXTRAPOLATION ASPC
EXTRAPOLATION_ORDER 3
EXTRAPOLATION USE_PREV_P
METHOD xTB
&xTB
DO_EWALD T
&END xTB
&END QS
&SCF
EPS_SCF 1.0E-9
EPS_SCF 1.0E-7
MAX_SCF 100
&MIXING
METHOD DIRECT_P_MIXING
ALPHA 0.75
&END
&END SCF
&END DFT
&SUBSYS
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