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Using a thermal gaussian free particle distribution for initializing …

…helium coordinates [Felix Uhl]

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@18568 bac0169d-1eea-4375-b5f6-f89d2ced9994
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Harald Forbert
Harald Forbert committed Aug 2, 2018
1 parent 8b9675c commit 5488995c015047f83eb8f80bc77b3a3a891aa894

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@@ -103,8 +103,10 @@ MODULE helium_types
! some useful constants
!
REAL(KIND=dp) :: he_mass_au ! mass of helium 4 in electron masses
REAL(KIND=dp) :: hb2m !< hbar squared over m for 4He in CP2k units
REAL(KIND=dp) :: tau !< 1/(k_B T p) with T - He temperature, p - number of beads
REAL(KIND=dp) :: initkT !< temperature to init the helium coordinates with
REAL(KIND=dp) :: wpref !< prefactor for calculating superfluid fraction from <(M*W)^2>
REAL(KIND=dp) :: apref !< prefactor for calculating superfluid fraction from <A^2/I_c>
@@ -237,6 +239,7 @@ MODULE helium_types
! variables related to solvated molecular system
!
LOGICAL :: solute_present !< switch the interactions with the solute on or off
REAL(KIND=dp) :: solute_radius !< solute radius in bohr
INTEGER :: solute_atoms !< number of solute atoms (pint_env%ndim/3)
INTEGER :: solute_beads !< number of solute beads (pint_env%p)
INTEGER :: get_helium_forces !< parameter to determine whether the average or last MC force should be taken to MD
@@ -2078,7 +2078,7 @@ SUBROUTINE create_helium_section(section)
CALL section_create(section, name="HELIUM", &
description="The section that controls optional helium solvent"// &
" environment (highly experimental, not for general use yet)", &
n_keywords=29, n_subsections=9, repeats=.FALSE.)
n_keywords=31, n_subsections=9, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, name="_SECTION_PARAMETERS_", &
@@ -2183,6 +2183,22 @@ SUBROUTINE create_helium_section(section)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="COORD_INIT_TEMP", &
description="Temperature for thermal gaussian initialization of the helium."// &
"Negative values correspond to a hot start.", &
default_r_val=cp_unit_to_cp2k(300._dp, "K"), &
unit_str="K")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="SOLUTE_RADIUS", &
description="Radius of the solute molecule for prevention of"// &
"coordinate collision during initialization", &
default_r_val=cp_unit_to_cp2k(0.0_dp, "angstrom"), &
repeats=.FALSE., type_of_var=real_t, unit_str="angstrom")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
NULLIFY (subsection)
CALL section_create(subsection, name="CEPERLEY", &
description="Enables sampling with Ceperley's algorithm", &
View
@@ -8,12 +8,13 @@ h2o_pint_qs_nose.inp 9 1.0E-14 -
h2o_pint_qs_nose_restart.inp 9 2e-09 -17.1295368929579
h2o_pint_exact_harm.inp 9 3e-14 2.8526159182178153E-003
h2o_pint_rpmd.inp 9 2e-14 1.1503487725277912E-002
he32_only.inp 40 2e-14 -6.8167031351590079E-005
he32_only_restart.inp 40 2e-14 -7.0396186371849751E-005
water-in-helium.inp 9 7e-14 1.0713913726284391E-003
water-in-helium-restart.inp 9 1e-13 1.0717908679185048E-003
water-in-helium-lastforce.inp 9 7e-14 1.0714865845104339E-003
water-micro-helium.inp 9 1e-13 1.0713521578215649E-003
he32_only.inp 40 2e-14 -6.8432379611995943E-005
he32_only_restart.inp 40 2e-14 -6.9355037438372283E-005
water-in-helium.inp 9 7e-14 1.0717546824070511E-003
water-in-helium-restart.inp 9 1e-13 1.0716120146125518E-003
water-in-helium-lastforce.inp 9 7e-14 1.0708166830830485E-003
water-micro-helium.inp 9 1e-13 1.0713489620190466E-003
water-micro-helium-therminit.inp 9 1e-13 1.0713749938279485E-003
w512_pint_nose.inp 9 8e-14 9.5780711530210407
w512_pint_gle.inp 9 3e-13 -3.5646497002020765
w512_pint_pile.inp 9 3e-12 0.86626194213382846
@@ -22,8 +23,8 @@ w512_pint_qtb_fp0.inp 9 3e-12 0
w512_pint_qtb_fp1.inp 9 3e-11 0.69230596409781
w512_pint_qtb_fp1-1.restart 9 4e-10 1.2482810107580609
centroid_velocity_init.inp 9 1.0E-14 0.32999751991202331
he32_density.inp 40 2e-14 -6.8167031351590079E-005
he32_only_worm.inp 40 1e-11 1.9115591620126446
he32_only_worm_restart.inp 40 1e-11 1.7411512073586795
water-in-helium-worm.inp 9 1e-11 1.1453624372292848
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 -7.4132839644739561E-005
water-in-helium-worm.inp 9 1e-11 -4.2331644539131863E-004
#EOF
@@ -21,6 +21,7 @@
SOLUTE_INTERACTION MWATER
POTENTIAL_FILE_NAME lj-test-pot.dat
GET_FORCES LAST
SOLUTE_RADIUS 2.0
NATOMS 32
NBEADS 16
NUM_ENV 2
@@ -21,15 +21,17 @@
&HELIUM
SOLUTE_INTERACTION MWATER
POTENTIAL_FILE_NAME lj-test-pot.dat
COORD_INIT_TEMP -1
GET_FORCES LAST
NATOMS 32
NBEADS 16
NUM_ENV 2
INOROT 80
IROT 40
PERIODIC T
PERIODIC F
CELL_SHAPE OCTAHEDRON
SAMPLING_METHOD WORM
DROPLET_RADIUS 20
&WORM
CENTROID_MOVE_FREQ 300
CENTROID_MOVE_DRMAX 0.15
@@ -0,0 +1,85 @@
&GLOBAL
PROJECT_NAME water-micro-helium
RUN_TYPE PINT
PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
&PINT
P 4
PROC_PER_REPLICA 1
NUM_STEPS 5
DT 0.5
NRESPA 2
TEMP 7.5
T_TOL 0.0
TRANSFORMATION NORMAL
&NOSE
NNOS 3
&END NOSE
&HELIUM
PRESAMPLE T
SOLUTE_INTERACTION MWATER
POTENTIAL_FILE_NAME lj-test-pot.dat
COORD_INIT_TEMP 7.5
SOLUTE_RADIUS 3
NATOMS 5
NBEADS 16
NUM_ENV 5
N_INNER 50
N_OUTER 7
SAMPLING_METHOD CEPERLEY
&CEPERLEY
BISECTION 8
MAX_PERM_CYCLE 1
&END CEPERLEY
PERIODIC F
DROPLET_RADIUS 10
&PRINT
&COORDINATES ON
&EACH
MD 1
&END EACH
&END COORDINATES
&ACTION ON
&EACH
MD 1
&END EACH
&END ACTION
&END PRINT
&END HELIUM
&END PINT
&END MOTION
&FORCE_EVAL
METHOD FIST
&MM
&POISSON
&EWALD
GMAX 25
&END EWALD
&END POISSON
&FORCEFIELD
PARM_FILE_NAME ../Fist/sample_pot/water.pot
PARMTYPE CHM
&CHARGE
ATOM OT
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM HT
CHARGE 0.4238
&END CHARGE
&END FORCEFIELD
&END MM
&SUBSYS
&CELL
ABC 8.0 8.0 8.0
PERIODIC NONE
&END CELL
&TOPOLOGY
COORD_FILE_NAME ../Fist/sample_pdb/water_1.pdb
COORD_FILE_FORMAT PDB
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
@@ -21,6 +21,8 @@
PRESAMPLE T
SOLUTE_INTERACTION MWATER
POTENTIAL_FILE_NAME lj-test-pot.dat
COORD_INIT_TEMP -1
SOLUTE_RADIUS 2
NATOMS 5
NBEADS 16
NUM_ENV 5

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