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HELIUM: Correct worm regtests
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@cschran @hforbert
cschran authored and hforbert committed Sep 12, 2019
1 parent 37f251d commit 67dafef
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Showing 7 changed files with 59 additions and 55 deletions.
2 changes: 1 addition & 1 deletion src/motion/helium_methods.F
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Expand Up @@ -520,7 +520,7 @@ SUBROUTINE helium_create(helium_env, input, solute)
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

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2 changes: 1 addition & 1 deletion src/start/input_cp2k_motion.F
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Expand Up @@ -2334,7 +2334,7 @@ SUBROUTINE create_helium_section(section)
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)
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8 changes: 4 additions & 4 deletions tests/Pimd/regtest-2/TEST_FILES
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Expand Up @@ -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 changes: 13 additions & 12 deletions tests/Pimd/regtest-2/he32_only_worm.inp
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Expand Up @@ -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
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25 changes: 13 additions & 12 deletions tests/Pimd/regtest-2/he32_only_worm_restart.inp
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@@ -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
Expand All @@ -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
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27 changes: 14 additions & 13 deletions tests/Pimd/regtest-2/water-in-helium-striding.inp
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Expand Up @@ -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
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25 changes: 13 additions & 12 deletions tests/Pimd/regtest-2/water-in-helium-worm.inp
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Expand Up @@ -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
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