Skip to content
GitLab
Projects
Groups
Snippets
/
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
UEABS
ueabs
Commits
59f27262
Commit
59f27262
authored
Jun 04, 2019
by
Arno Proeme
Browse files
Rename test cases for consistency
parent
025fc527
Changes
11
Expand all
Hide whitespace changes
Inline
Side-by-side
cp2k/benchmarks/LiH-HFX_benchmark_is_in_machine_specific_subdirs
deleted
100644 → 0
View file @
025fc527
cp2k/benchmarks/H2O-512/GTH_BASIS_SETS
→
cp2k/benchmarks/
TestCaseA_
H2O-512/GTH_BASIS_SETS
View file @
59f27262
File moved
cp2k/benchmarks/H2O-512/H2O-512.inp
→
cp2k/benchmarks/
TestCaseA_
H2O-512/H2O-512.inp
View file @
59f27262
File moved
cp2k/benchmarks/H2O-512/POTENTIAL
→
cp2k/benchmarks/
TestCaseA_
H2O-512/POTENTIAL
View file @
59f27262
File moved
cp2k/benchmarks/H2O-DFT-LS/BASIS_MOLOPT
→
cp2k/benchmarks/
TestCaseB_
H2O-DFT-LS/BASIS_MOLOPT
View file @
59f27262
File moved
cp2k/benchmarks/H2O-DFT-LS/H2O-DFT-LS.inp
→
cp2k/benchmarks/
TestCaseB_
H2O-DFT-LS/H2O-DFT-LS.inp
View file @
59f27262
File moved
cp2k/benchmarks/H2O-DFT-LS/POTENTIAL
→
cp2k/benchmarks/
TestCaseB_
H2O-DFT-LS/POTENTIAL
View file @
59f27262
File moved
cp2k/benchmarks/TestCaseC_LiH-HFX/BASIS_OPT
0 → 100644
View file @
59f27262
H OPT2
12
1 0 0 1 1
27.463675 1.
1 0 0 1 1
6.855925825156615 1.
1 0 0 1 1
1.7679972172969496 1.
1 0 0 1 1
0.5118184226579885 1.
1 0 0 1 1
0.2016754773220471 1.
1 1 1 1 1
2.1240864600000005 1.
1 1 1 1 1
1.0736811657505927 1.
1 1 1 1 1
0.5683866184932796 1.
1 2 2 1 1
0.9283383999999999 1.
1 2 2 1 1
0.4958300002580446 1.
1 3 3 1 1
1.207348 1.
1 0 0 3 1
3079.70000000 0.00023473
461.52000000 0.00182450
105.06000000 0.00959330
Li OPT2
19
1 0 0 1 1
1336.0340589999998 1.
1 0 0 1 1
444.29981699128217 1.
1 0 0 1 1
147.79701849115634 1.
1 0 0 1 1
49.209451280132136 1.
1 0 0 1 1
16.4289566009762 1.
1 0 0 1 1
5.529399366643602 1.
1 0 0 1 1
1.9052823706290967 1.
1 0 0 1 1
0.700258742749093 1.
1 0 0 1 1
0.29958681484335464 1.
1 0 0 1 1
0.16636287624379748 1.
1 1 1 1 1
1.5709110000000002 1.
1 1 1 1 1
0.7487586392445541 1.
1 1 1 1 1
0.3861408827552758 1.
1 1 1 1 1
0.22620503193500366 1.
1 2 2 1 1
0.7792082 1.
1 2 2 1 1
0.40789925215656075 1.
1 3 3 1 1
0.737063 1.
1 0 0 3 1
70681.00000000 0.00000544
13594.00000000 0.00003328
3100.40000000 0.00019175
1 1 1 2 1
28.50000000 0.00036754
6.64000000 0.00322359
H OPT1
7
1 0 0 1 1
10.803149999999999 1.
1 0 0 1 1
2.6055222312529733 1.
1 0 0 1 1
0.6865228134990986 1.
1 0 0 1 1
0.23730032264884945 1.
1 1 1 1 1
2.155972 1.
1 1 1 1 1
1.0857651842749134 1.
1 2 2 1 1
1.0611532000000001 1.
Li OPT1
13
1 0 0 1 1
771.2361000000001 1.
1 0 0 1 1
225.91017430581485 1.
1 0 0 1 1
66.22352193085302 1.
1 0 0 1 1
19.462812884677934 1.
1 0 0 1 1
5.769972074371827 1.
1 0 0 1 1
1.760326085658556 1.
1 0 0 1 1
0.5861898214946101 1.
1 0 0 1 1
0.2423699504372975 1.
1 0 0 1 1
0.14168989536886728 1.
1 1 1 1 1
0.6572392 1.
1 1 1 1 1
0.4007350544328856 1.
1 1 1 1 1
0.26230296247060625 1.
1 2 2 1 1
0.9706849 1.
cp2k/benchmarks/TestCaseC_LiH-HFX/input_bulk_B88_3.inp
0 → 100644
View file @
59f27262
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ./BASIS_OPT
POTENTIAL_FILE_NAME ./POTENTIAL
&PRINT
&BASIS_MOLOPT_QUANTITIES
&END BASIS_MOLOPT_QUANTITIES
&END
&MGRID
CUTOFF 300
REL_CUTOFF 50
&END MGRID
&QS
METHOD GAPW
EPS_DEFAULT 1.0E-12
EPS_PGF_ORB 1.0E-16
EPS_FILTER_MATRIX 0.0e0
&END QS
&SCF
EPS_SCF 1.0E-7
MAX_SCF 10
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_ALL
&END
&OUTER_SCF
EPS_SCF 1.0E-7
MAX_SCF 10
&END
&END SCF
&XC
&XC_FUNCTIONAL
&BECKE88
&END
&END XC_FUNCTIONAL
&END
&END DFT
&SUBSYS
&CELL
ABC 12.252 12.252 12.252
&END CELL
&COORD
Li 0 0 0
Li 2.042 2.042 0
Li 2.042 0 2.042
Li 0 2.042 2.042
H 0 2.042 0
H 0 0 2.042
H 2.042 0 0
H 2.042 2.042 2.042
Li 0 0 4.084
Li 2.042 2.042 4.084
Li 2.042 0 6.126
Li 0 2.042 6.126
H 0 2.042 4.084
H 0 0 6.126
H 2.042 0 4.084
H 2.042 2.042 6.126
Li 0 0 8.168
Li 2.042 2.042 8.168
Li 2.042 0 10.21
Li 0 2.042 10.21
H 0 2.042 8.168
H 0 0 10.21
H 2.042 0 8.168
H 2.042 2.042 10.21
Li 0 4.084 0
Li 2.042 6.126 0
Li 2.042 4.084 2.042
Li 0 6.126 2.042
H 0 6.126 0
H 0 4.084 2.042
H 2.042 4.084 0
H 2.042 6.126 2.042
Li 0 4.084 4.084
Li 2.042 6.126 4.084
Li 2.042 4.084 6.126
Li 0 6.126 6.126
H 0 6.126 4.084
H 0 4.084 6.126
H 2.042 4.084 4.084
H 2.042 6.126 6.126
Li 0 4.084 8.168
Li 2.042 6.126 8.168
Li 2.042 4.084 10.21
Li 0 6.126 10.21
H 0 6.126 8.168
H 0 4.084 10.21
H 2.042 4.084 8.168
H 2.042 6.126 10.21
Li 0 8.168 0
Li 2.042 10.21 0
Li 2.042 8.168 2.042
Li 0 10.21 2.042
H 0 10.21 0
H 0 8.168 2.042
H 2.042 8.168 0
H 2.042 10.21 2.042
Li 0 8.168 4.084
Li 2.042 10.21 4.084
Li 2.042 8.168 6.126
Li 0 10.21 6.126
H 0 10.21 4.084
H 0 8.168 6.126
H 2.042 8.168 4.084
H 2.042 10.21 6.126
Li 0 8.168 8.168
Li 2.042 10.21 8.168
Li 2.042 8.168 10.21
Li 0 10.21 10.21
H 0 10.21 8.168
H 0 8.168 10.21
H 2.042 8.168 8.168
H 2.042 10.21 10.21
Li 4.084 0 0
Li 6.126 2.042 0
Li 6.126 0 2.042
Li 4.084 2.042 2.042
H 4.084 2.042 0
H 4.084 0 2.042
H 6.126 0 0
H 6.126 2.042 2.042
Li 4.084 0 4.084
Li 6.126 2.042 4.084
Li 6.126 0 6.126
Li 4.084 2.042 6.126
H 4.084 2.042 4.084
H 4.084 0 6.126
H 6.126 0 4.084
H 6.126 2.042 6.126
Li 4.084 0 8.168
Li 6.126 2.042 8.168
Li 6.126 0 10.21
Li 4.084 2.042 10.21
H 4.084 2.042 8.168
H 4.084 0 10.21
H 6.126 0 8.168
H 6.126 2.042 10.21
Li 4.084 4.084 0
Li 6.126 6.126 0
Li 6.126 4.084 2.042
Li 4.084 6.126 2.042
H 4.084 6.126 0
H 4.084 4.084 2.042
H 6.126 4.084 0
H 6.126 6.126 2.042
Li 4.084 4.084 4.084
Li 6.126 6.126 4.084
Li 6.126 4.084 6.126
Li 4.084 6.126 6.126
H 4.084 6.126 4.084
H 4.084 4.084 6.126
H 6.126 4.084 4.084
H 6.126 6.126 6.126
Li 4.084 4.084 8.168
Li 6.126 6.126 8.168
Li 6.126 4.084 10.21
Li 4.084 6.126 10.21
H 4.084 6.126 8.168
H 4.084 4.084 10.21
H 6.126 4.084 8.168
H 6.126 6.126 10.21
Li 4.084 8.168 0
Li 6.126 10.21 0
Li 6.126 8.168 2.042
Li 4.084 10.21 2.042
H 4.084 10.21 0
H 4.084 8.168 2.042
H 6.126 8.168 0
H 6.126 10.21 2.042
Li 4.084 8.168 4.084
Li 6.126 10.21 4.084
Li 6.126 8.168 6.126
Li 4.084 10.21 6.126
H 4.084 10.21 4.084
H 4.084 8.168 6.126
H 6.126 8.168 4.084
H 6.126 10.21 6.126
Li 4.084 8.168 8.168
Li 6.126 10.21 8.168
Li 6.126 8.168 10.21
Li 4.084 10.21 10.21
H 4.084 10.21 8.168
H 4.084 8.168 10.21
H 6.126 8.168 8.168
H 6.126 10.21 10.21
Li 8.168 0 0
Li 10.21 2.042 0
Li 10.21 0 2.042
Li 8.168 2.042 2.042
H 8.168 2.042 0
H 8.168 0 2.042
H 10.21 0 0
H 10.21 2.042 2.042
Li 8.168 0 4.084
Li 10.21 2.042 4.084
Li 10.21 0 6.126
Li 8.168 2.042 6.126
H 8.168 2.042 4.084
H 8.168 0 6.126
H 10.21 0 4.084
H 10.21 2.042 6.126
Li 8.168 0 8.168
Li 10.21 2.042 8.168
Li 10.21 0 10.21
Li 8.168 2.042 10.21
H 8.168 2.042 8.168
H 8.168 0 10.21
H 10.21 0 8.168
H 10.21 2.042 10.21
Li 8.168 4.084 0
Li 10.21 6.126 0
Li 10.21 4.084 2.042
Li 8.168 6.126 2.042
H 8.168 6.126 0
H 8.168 4.084 2.042
H 10.21 4.084 0
H 10.21 6.126 2.042
Li 8.168 4.084 4.084
Li 10.21 6.126 4.084
Li 10.21 4.084 6.126
Li 8.168 6.126 6.126
H 8.168 6.126 4.084
H 8.168 4.084 6.126
H 10.21 4.084 4.084
H 10.21 6.126 6.126
Li 8.168 4.084 8.168
Li 10.21 6.126 8.168
Li 10.21 4.084 10.21
Li 8.168 6.126 10.21
H 8.168 6.126 8.168
H 8.168 4.084 10.21
H 10.21 4.084 8.168
H 10.21 6.126 10.21
Li 8.168 8.168 0
Li 10.21 10.21 0
Li 10.21 8.168 2.042
Li 8.168 10.21 2.042
H 8.168 10.21 0
H 8.168 8.168 2.042
H 10.21 8.168 0
H 10.21 10.21 2.042
Li 8.168 8.168 4.084
Li 10.21 10.21 4.084
Li 10.21 8.168 6.126
Li 8.168 10.21 6.126
H 8.168 10.21 4.084
H 8.168 8.168 6.126
H 10.21 8.168 4.084
H 10.21 10.21 6.126
Li 8.168 8.168 8.168
Li 10.21 10.21 8.168
Li 10.21 8.168 10.21
Li 8.168 10.21 10.21
H 8.168 10.21 8.168
H 8.168 8.168 10.21
H 10.21 8.168 8.168
H 10.21 10.21 10.21
&END COORD
&KIND H
BASIS_SET OPT1
POTENTIAL ALL
&END KIND
&KIND Li
BASIS_SET OPT1
POTENTIAL ALL
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT LiH_bulk_3
PRINT_LEVEL MEDIUM
RUN_TYPE ENERGY
FLUSH_SHOULD_FLUSH
&END GLOBAL
cp2k/benchmarks/TestCaseC_LiH-HFX/input_bulk_HFX_3-1MPI.inp
0 → 100644
View file @
59f27262
#CPQA DEPENDS input_bulk_B88_3.inp
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ./BASIS_OPT
POTENTIAL_FILE_NAME ./POTENTIAL
WFN_RESTART_FILE_NAME B88.wfn
&MGRID
CUTOFF 300
REL_CUTOFF 50
&END MGRID
&QS
METHOD GAPW
EPS_DEFAULT 1.0E-12
EPS_PGF_ORB 1.0E-16
EPS_FILTER_MATRIX 0.0e0
&END QS
&SCF
EPS_SCF 1.0E-6
MAX_SCF 1
SCF_GUESS RESTART
&OT
PRECONDITIONER FULL_ALL
&END
&PRINT
&RESTART OFF
&END
&END
&END SCF
&XC
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&HF
&SCREENING
EPS_SCHWARZ 1.0E-9
EPS_SCHWARZ_FORCES 1.0E-9
SCREEN_ON_INITIAL_P T
SCREEN_P_FORCES T
&END
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 6
T_C_G_DATA ./t_c_g.dat
&END
&MEMORY
MAX_MEMORY 56000
EPS_STORAGE_SCALING 0.1
&END
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 12.252 12.252 12.252
&END CELL
&COORD
Li 0 0 0
Li 2.042 2.042 0
Li 2.042 0 2.042
Li 0 2.042 2.042
H 0 2.042 0
H 0 0 2.042
H 2.042 0 0
H 2.042 2.042 2.042
Li 0 0 4.084
Li 2.042 2.042 4.084
Li 2.042 0 6.126
Li 0 2.042 6.126
H 0 2.042 4.084
H 0 0 6.126
H 2.042 0 4.084
H 2.042 2.042 6.126
Li 0 0 8.168
Li 2.042 2.042 8.168
Li 2.042 0 10.21
Li 0 2.042 10.21
H 0 2.042 8.168
H 0 0 10.21
H 2.042 0 8.168
H 2.042 2.042 10.21
Li 0 4.084 0
Li 2.042 6.126 0
Li 2.042 4.084 2.042
Li 0 6.126 2.042
H 0 6.126 0
H 0 4.084 2.042
H 2.042 4.084 0
H 2.042 6.126 2.042
Li 0 4.084 4.084
Li 2.042 6.126 4.084
Li 2.042 4.084 6.126
Li 0 6.126 6.126
H 0 6.126 4.084
H 0 4.084 6.126
H 2.042 4.084 4.084
H 2.042 6.126 6.126
Li 0 4.084 8.168
Li 2.042 6.126 8.168
Li 2.042 4.084 10.21
Li 0 6.126 10.21
H 0 6.126 8.168
H 0 4.084 10.21
H 2.042 4.084 8.168
H 2.042 6.126 10.21
Li 0 8.168 0
Li 2.042 10.21 0
Li 2.042 8.168 2.042
Li 0 10.21 2.042
H 0 10.21 0
H 0 8.168 2.042
H 2.042 8.168 0
H 2.042 10.21 2.042
Li 0 8.168 4.084
Li 2.042 10.21 4.084
Li 2.042 8.168 6.126
Li 0 10.21 6.126
H 0 10.21 4.084
H 0 8.168 6.126
H 2.042 8.168 4.084
H 2.042 10.21 6.126
Li 0 8.168 8.168
Li 2.042 10.21 8.168
Li 2.042 8.168 10.21
Li 0 10.21 10.21
H 0 10.21 8.168
H 0 8.168 10.21
H 2.042 8.168 8.168
H 2.042 10.21 10.21
Li 4.084 0 0
Li 6.126 2.042 0
Li 6.126 0 2.042
Li 4.084 2.042 2.042
H 4.084 2.042 0
H 4.084 0 2.042
H 6.126 0 0
H 6.126 2.042 2.042
Li 4.084 0 4.084
Li 6.126 2.042 4.084
Li 6.126 0 6.126
Li 4.084 2.042 6.126
H 4.084 2.042 4.084
H 4.084 0 6.126
H 6.126 0 4.084
H 6.126 2.042 6.126
Li 4.084 0 8.168
Li 6.126 2.042 8.168
Li 6.126 0 10.21
Li 4.084 2.042 10.21
H 4.084 2.042 8.168
H 4.084 0 10.21
H 6.126 0 8.168
H 6.126 2.042 10.21
Li 4.084 4.084 0
Li 6.126 6.126 0
Li 6.126 4.084 2.042
Li 4.084 6.126 2.042
H 4.084 6.126 0
H 4.084 4.084 2.042
H 6.126 4.084 0
H 6.126 6.126 2.042
Li 4.084 4.084 4.084
Li 6.126 6.126 4.084
Li 6.126 4.084 6.126
Li 4.084 6.126 6.126
H 4.084 6.126 4.084
H 4.084 4.084 6.126
H 6.126 4.084 4.084
H 6.126 6.126 6.126
Li 4.084 4.084 8.168
Li 6.126 6.126 8.168
Li 6.126 4.084 10.21
Li 4.084 6.126 10.21
H 4.084 6.126 8.168
H 4.084 4.084 10.21
H 6.126 4.084 8.168
H 6.126 6.126 10.21
Li 4.084 8.168 0
Li 6.126 10.21 0
Li 6.126 8.168 2.042
Li 4.084 10.21 2.042
H 4.084 10.21 0
H 4.084 8.168 2.042
H 6.126 8.168 0
H 6.126 10.21 2.042
Li 4.084 8.168 4.084
Li 6.126 10.21 4.084
Li 6.126 8.168 6.126
Li 4.084 10.21 6.126
H 4.084 10.21 4.084
H 4.084 8.168 6.126
H 6.126 8.168 4.084
H 6.126 10.21 6.126
Li 4.084 8.168 8.168
Li 6.126 10.21 8.168
Li 6.126 8.168 10.21
Li 4.084 10.21 10.21
H 4.084 10.21 8.168
H 4.084 8.168 10.21
H 6.126 8.168 8.168
H 6.126 10.21 10.21
Li 8.168 0 0
Li 10.21 2.042 0
Li 10.21 0 2.042
Li 8.168 2.042 2.042
H 8.168 2.042 0
H 8.168 0 2.042
H 10.21 0 0
H 10.21 2.042 2.042
Li 8.168 0 4.084
Li 10.21 2.042 4.084
Li 10.21 0 6.126
Li 8.168 2.042 6.126
H 8.168 2.042 4.084
H 8.168 0 6.126
H 10.21 0 4.084
H 10.21 2.042 6.126
Li 8.168 0 8.168
Li 10.21 2.042 8.168
Li 10.21 0 10.21
Li 8.168 2.042 10.21
H 8.168 2.042 8.168
H 8.168 0 10.21
H 10.21 0 8.168
H 10.21 2.042 10.21
Li 8.168 4.084 0
Li 10.21 6.126 0
Li 10.21 4.084 2.042
Li 8.168 6.126 2.042