diff --git a/src/motion/helium_methods.F b/src/motion/helium_methods.F index 4cca594ac3..93b836dcab 100644 --- a/src/motion/helium_methods.F +++ b/src/motion/helium_methods.F @@ -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 diff --git a/src/start/input_cp2k_motion.F b/src/start/input_cp2k_motion.F index a3c8f518ca..845fbbb2ea 100644 --- a/src/start/input_cp2k_motion.F +++ b/src/start/input_cp2k_motion.F @@ -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) diff --git a/tests/Pimd/regtest-2/TEST_FILES b/tests/Pimd/regtest-2/TEST_FILES index ba3c763876..f7823c2686 100644 --- a/tests/Pimd/regtest-2/TEST_FILES +++ b/tests/Pimd/regtest-2/TEST_FILES @@ -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 diff --git a/tests/Pimd/regtest-2/he32_only_worm.inp b/tests/Pimd/regtest-2/he32_only_worm.inp index 269a067422..58e54e0434 100644 --- a/tests/Pimd/regtest-2/he32_only_worm.inp +++ b/tests/Pimd/regtest-2/he32_only_worm.inp @@ -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 diff --git a/tests/Pimd/regtest-2/he32_only_worm_restart.inp b/tests/Pimd/regtest-2/he32_only_worm_restart.inp index 9ba03a1662..3c356ed606 100644 --- a/tests/Pimd/regtest-2/he32_only_worm_restart.inp +++ b/tests/Pimd/regtest-2/he32_only_worm_restart.inp @@ -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 diff --git a/tests/Pimd/regtest-2/water-in-helium-striding.inp b/tests/Pimd/regtest-2/water-in-helium-striding.inp index a1426b1521..6049a53d98 100644 --- a/tests/Pimd/regtest-2/water-in-helium-striding.inp +++ b/tests/Pimd/regtest-2/water-in-helium-striding.inp @@ -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 diff --git a/tests/Pimd/regtest-2/water-in-helium-worm.inp b/tests/Pimd/regtest-2/water-in-helium-worm.inp index 2c5524e0d1..26256b42ef 100644 --- a/tests/Pimd/regtest-2/water-in-helium-worm.inp +++ b/tests/Pimd/regtest-2/water-in-helium-worm.inp @@ -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