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HELIUM: Correct worm regtests

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cschran 2019-09-09 13:44:24 +02:00 • committed by hforbert
parent 37f251d1f9
commit 67dafef1a3
7 changed files with 59 additions and 55 deletions
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2
src/motion/helium_methods.F
View file

@ -520,7 +520,7 @@ CONTAINS
helium_env(k)%helium%worm_open_close_min = helium_env(k)%helium%worm_swap_max+1
helium_env(k)%helium%worm_open_close_max = helium_env(k)%helium%worm_swap_max+itmp
helium_env(k)%helium%worm_all_limit = helium_env(k)%helium%worm_all_limit+itmp
CALL section_vals_val_get(helium_section, "WORM%CRAWL_REPETION", &
CALL section_vals_val_get(helium_section, "WORM%CRAWL_REPETITION", &
i_val=helium_env(k)%helium%worm_repeat_crawl)
END IF

2
src/start/input_cp2k_motion.F
View file

@ -2334,7 +2334,7 @@ CONTAINS
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CRAWL_REPETION", &
CALL keyword_create(keyword, __LOCATION__, name="CRAWL_REPETITION", &
description="Number of repeated crawl moves", &
repeats=.FALSE., default_i_val=4)
CALL section_add_keyword(subsection, keyword)

8
tests/Pimd/regtest-2/TEST_FILES
View file

@ -12,8 +12,8 @@ w512_pint_qtb_fp1.inp 9 3e-11
w512_pint_qtb_fp1-1.restart 9 4e-10 8.5170440538048666
centroid_velocity_init.inp 9 1.0E-14 0.32999751991202331
he32_density.inp 40 2e-14 -6.8432379611995943E-005
he32_only_worm.inp 40 1e-11 -7.4218580526706079E-005
he32_only_worm_restart.inp 40 1e-11 -7.4132839644739615E-005
water-in-helium-worm.inp 9 1e-11 -4.2313594800864277E-004
water-in-helium-striding.inp 9 1e-11 9.2155027972146239E-002
he32_only_worm.inp 40 1e-11 -7.1964673900364254E-005
he32_only_worm_restart.inp 40 1e-11 -7.0863224005139337E-005
water-in-helium-worm.inp 9 1e-11 -4.2435303435780906E-004
water-in-helium-striding.inp 9 1e-11 9.2149634888323367E-002
#EOF

25
tests/Pimd/regtest-2/he32_only_worm.inp
View file

@ -14,23 +14,24 @@
NBEADS 25
NUM_ENV 2
INOROT 40
IROT 20
IROT 40
PERIODIC T
CELL_SHAPE OCTAHEDRON
PRESAMPLE T
SAMPLING_METHOD WORM
&WORM
CENTROID_MOVE_FREQ 300
CENTROID_MOVE_DRMAX 0.15
STAGING_MOVE_REP 1
STAGING_MOVE_L 1
G-SECTOR_MOVE T
G-SECTOR_MOVE_REP 10
OPEN_CLOSE_MOVE_C 0.0005
OPEN_CLOSE_MOVE_LMAX 5
HEAD_TAIL_MOVE_LMAX 5
SWAP_MOVE_LMAX 5
WRITE T
CENTROID_DRMAX 0.2
STAGING_L 5
ALLOW_OPEN T
OPEN_CLOSE_SCALE 10.0
SHOW_STATISTICS T
CENTROID_WEIGHT 5
STAGING_WEIGHT 10
OPEN_CLOSE_WEIGHT 20
HEAD_TAIL_WEIGHT 10
CRAWL_WEIGHT 10
CRAWL_REPETITION 2
SWAP_WEIGHT 100
&END WORM
&END HELIUM
&END PINT

25
tests/Pimd/regtest-2/he32_only_worm_restart.inp
View file

@ -1,7 +1,7 @@
#CPQA DEPENDS he32_only.inp
&GLOBAL
PROJECT_NAME he32_only
PROJECT_NAME he32_only_worm_restart
RUN_TYPE PINT
PRINT_LEVEL MEDIUM
&END GLOBAL
@ -21,17 +21,18 @@
CELL_SHAPE OCTAHEDRON
SAMPLING_METHOD WORM
&WORM
CENTROID_MOVE_FREQ 300
CENTROID_MOVE_DRMAX 0.15
STAGING_MOVE_REP 1
STAGING_MOVE_L 1
G-SECTOR_MOVE T
G-SECTOR_MOVE_REP 10
OPEN_CLOSE_MOVE_C 0.0005
OPEN_CLOSE_MOVE_LMAX 5
HEAD_TAIL_MOVE_LMAX 5
SWAP_MOVE_LMAX 5
WRITE T
CENTROID_DRMAX 0.2
STAGING_L 5
ALLOW_OPEN T
OPEN_CLOSE_SCALE 10.0
SHOW_STATISTICS T
CENTROID_WEIGHT 5
STAGING_WEIGHT 10
OPEN_CLOSE_WEIGHT 20
HEAD_TAIL_WEIGHT 10
CRAWL_WEIGHT 10
CRAWL_REPETITION 2
SWAP_WEIGHT 100
&END WORM
&END HELIUM
&END PINT

27
tests/Pimd/regtest-2/water-in-helium-striding.inp
View file

@ -27,24 +27,25 @@
NBEADS 16
NUM_ENV 2
INOROT 80
IROT 40
IROT 1000
PERIODIC F
CELL_SHAPE OCTAHEDRON
SAMPLING_METHOD WORM
DROPLET_RADIUS 20
&WORM
CENTROID_MOVE_FREQ 300
CENTROID_MOVE_DRMAX 0.15
STAGING_MOVE_REP 1
STAGING_MOVE_L 1
G-SECTOR_MOVE T
G-SECTOR_MOVE_REP 10
OPEN_CLOSE_MOVE_C 0.00005
OPEN_CLOSE_MOVE_LMAX 5
HEAD_TAIL_MOVE_LMAX 5
SWAP_MOVE_LMAX 5
WRITE T
&END WORM
CENTROID_DRMAX 0.2
STAGING_L 5
ALLOW_OPEN T
OPEN_CLOSE_SCALE 100.0
SHOW_STATISTICS T
CENTROID_WEIGHT 5
STAGING_WEIGHT 10
OPEN_CLOSE_WEIGHT 20
HEAD_TAIL_WEIGHT 10
CRAWL_WEIGHT 10
CRAWL_REPETITION 2
SWAP_WEIGHT 100
&END WORM
&END HELIUM
&END PINT
&END MOTION

25
tests/Pimd/regtest-2/water-in-helium-worm.inp
View file

@ -27,23 +27,24 @@
NBEADS 16
NUM_ENV 2
INOROT 80
IROT 40
IROT 1000
PERIODIC F
CELL_SHAPE OCTAHEDRON
SAMPLING_METHOD WORM
DROPLET_RADIUS 20
&WORM
CENTROID_MOVE_FREQ 300
CENTROID_MOVE_DRMAX 0.15
STAGING_MOVE_REP 1
STAGING_MOVE_L 1
G-SECTOR_MOVE T
G-SECTOR_MOVE_REP 10
OPEN_CLOSE_MOVE_C 0.00005
OPEN_CLOSE_MOVE_LMAX 5
HEAD_TAIL_MOVE_LMAX 5
SWAP_MOVE_LMAX 5
WRITE T
CENTROID_DRMAX 0.2
STAGING_L 5
ALLOW_OPEN T
OPEN_CLOSE_SCALE 100.0
SHOW_STATISTICS T
CENTROID_WEIGHT 5
STAGING_WEIGHT 10
OPEN_CLOSE_WEIGHT 20
HEAD_TAIL_WEIGHT 10
CRAWL_WEIGHT 10
CRAWL_REPETITION 2
SWAP_WEIGHT 100
&END WORM
&END HELIUM
&END PINT