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PINT: Fix conserved quantity in PINT-RPMD restart
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Fix the conserved quantity that was not correctly restarted
when restarting Path Integral (PINT) runs using the RPMD propagator.
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fbrieuc committed Jan 9, 2021
1 parent 9087204 commit 195e2a7
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Showing 6 changed files with 37 additions and 4 deletions.
9 changes: 9 additions & 0 deletions src/motion/input_cp2k_restarts.F
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Original file line number Diff line number Diff line change
Expand Up @@ -1009,20 +1009,29 @@ SUBROUTINE update_motion_pint(motion_section, pint_env)
CALL string_to_ascii(rng_record, ascii(:, 1))
CALL section_rng_val_set(rng_section=tmpsec, nsize=1, &
ascii=ascii)
tmpsec => section_vals_get_subs_vals(pint_section, "PILE")
CALL section_vals_val_set(tmpsec, "THERMOSTAT_ENERGY", &
r_val=pint_env%e_pile)
ELSE IF (pint_env%pimd_thermostat == thermostat_qtb) THEN
tmpsec => section_vals_get_subs_vals(pint_section, &
"QTB%RNG_INIT")
CALL string_to_ascii(pint_env%qtb_therm%rng_status(1), &
ascii(:, 1))
CALL section_rng_val_set(rng_section=tmpsec, nsize=1, &
ascii=ascii)
tmpsec => section_vals_get_subs_vals(pint_section, "QTB")
CALL section_vals_val_set(tmpsec, "THERMOSTAT_ENERGY", &
r_val=pint_env%e_qtb)
ELSE IF (pint_env%pimd_thermostat == thermostat_piglet) THEN
tmpsec => section_vals_get_subs_vals(pint_section, &
"PIGLET%RNG_INIT")
CALL pint_env%piglet_therm%gaussian_rng_stream%dump(rng_record)
CALL string_to_ascii(rng_record, ascii(:, 1))
CALL section_rng_val_set(rng_section=tmpsec, nsize=1, &
ascii=ascii)
tmpsec => section_vals_get_subs_vals(pint_section, "PIGLET")
CALL section_vals_val_set(tmpsec, "THERMOSTAT_ENERGY", &
r_val=pint_env%e_piglet)
! update thermostat velocities in the global input structure
NULLIFY (r_vals)
ALLOCATE (r_vals((pint_env%piglet_therm%nsp1 - 1)* &
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1 change: 1 addition & 0 deletions src/motion/pint_piglet.F
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Original file line number Diff line number Diff line change
Expand Up @@ -175,6 +175,7 @@ SUBROUTINE pint_piglet_init(piglet_therm, pint_env, section, dt, para_env)
p = piglet_therm%p
pint_env%e_piglet = 0.0_dp
pint_env%piglet_therm%thermostat_energy = 0.0_dp
CALL section_vals_val_get(section, "THERMOSTAT_ENERGY", r_val=piglet_therm%thermostat_energy)
CALL section_vals_val_get(section, "SMATRIX_INIT", i_val=matrix_init)
!Read the matices
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1 change: 1 addition & 0 deletions src/motion/pint_pile.F
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Original file line number Diff line number Diff line change
Expand Up @@ -71,6 +71,7 @@ SUBROUTINE pint_pile_init(pile_therm, pint_env, normalmode_env, section)
!Get input parameter
CALL section_vals_val_get(section, "TAU", r_val=pile_therm%tau)
CALL section_vals_val_get(section, "LAMBDA", r_val=pile_therm%lamb)
CALL section_vals_val_get(section, "THERMOSTAT_ENERGY", r_val=pile_therm%thermostat_energy)

p = pint_env%p
dti2 = 0.5_dp*pint_env%dt
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1 change: 1 addition & 0 deletions src/motion/pint_qtb.F
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Original file line number Diff line number Diff line change
Expand Up @@ -97,6 +97,7 @@ SUBROUTINE pint_qtb_init(qtb_therm, pint_env, normalmode_env, section)
CALL section_vals_val_get(section, "LAMBCUT", r_val=qtb_therm%lambcut)
CALL section_vals_val_get(section, "FP", i_val=qtb_therm%fp)
CALL section_vals_val_get(section, "NF", i_val=qtb_therm%nf)
CALL section_vals_val_get(section, "THERMOSTAT_ENERGY", r_val=qtb_therm%thermostat_energy)

p = pint_env%p
dti2 = 0.5_dp*pint_env%dt
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27 changes: 24 additions & 3 deletions src/start/input_cp2k_motion.F
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Original file line number Diff line number Diff line change
Expand Up @@ -1761,7 +1761,7 @@ SUBROUTINE create_pint_section(section)
" May lead to unphysical motions if constraint e.g. FIXED_ATOMS, is applied."// &
" RESTART_HELIUM section has to be .FALSE. when restarting the PIGLET job.", &
citations=(/Ceriotti2010/), &
n_keywords=2, n_subsections=1, &
n_keywords=3, n_subsections=1, &
repeats=.FALSE.)
CALL create_rng_section(subsubsection)
CALL section_add_subsection(subsection, subsubsection)
Expand All @@ -1779,14 +1779,21 @@ SUBROUTINE create_pint_section(section)
n_var=1, default_r_val=0.5_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="THERMOSTAT_ENERGY", &
description="Thermostat energy for conserved quantity. "// &
"Only useful in restart files.", &
usage="THERMOSTAT_ENERGY {real}", type_of_var=real_t, &
n_var=1, default_r_val=0.0_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)

CALL section_create(subsection, __LOCATION__, name="PIGLET", &
description="Controls the PI Generalized Langevin Equation thermostat."// &
" Needs the exact harmonic integrator", &
citations=(/Ceriotti2012/), &
n_keywords=3, n_subsections=2, &
n_keywords=4, n_subsections=2, &
repeats=.FALSE.)
CALL create_rng_section(subsubsection)
CALL section_add_subsection(subsection, subsubsection)
Expand Down Expand Up @@ -1822,14 +1829,21 @@ SUBROUTINE create_pint_section(section)
enum_i_vals=(/matrix_init_cholesky, matrix_init_diagonal/))
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="THERMOSTAT_ENERGY", &
description="Thermostat energy for conserved quantity. "// &
"Only useful in restart files.", &
usage="THERMOSTAT_ENERGY {real}", type_of_var=real_t, &
n_var=1, default_r_val=0.0_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)

CALL section_create(subsection, __LOCATION__, name="QTB", &
description="Controls the QTB-PILE thermostat."// &
" Needs the exact harmonic integrator", &
citations=(/Brieuc2016/), &
n_keywords=6, n_subsections=1, &
n_keywords=7, n_subsections=1, &
repeats=.FALSE.)
CALL create_rng_section(subsubsection)
CALL section_add_subsection(subsection, subsubsection)
Expand Down Expand Up @@ -1871,6 +1885,13 @@ SUBROUTINE create_pint_section(section)
n_var=1, default_i_val=128)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="THERMOSTAT_ENERGY", &
description="Thermostat energy for conserved quantity. "// &
"Only useful in restart files.", &
usage="THERMOSTAT_ENERGY {real}", type_of_var=real_t, &
n_var=1, default_r_val=0.0_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)

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2 changes: 1 addition & 1 deletion tests/Pimd/regtest-2/TEST_FILES
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Original file line number Diff line number Diff line change
Expand Up @@ -9,7 +9,7 @@ w512_pint_pile.inp 9 3e-12
w512_pint_piglet.inp 9 1e-11 218.99114652708764
w512_pint_qtb_fp0.inp 9 3e-12 3.1097152626523572
w512_pint_qtb_fp1.inp 9 3e-11 3.1102704018032394
w512_pint_qtb_fp1-1.restart 9 4e-10 8.5170440538048666
w512_pint_qtb_fp1-1.restart 9 4e-10 3.1548759203858978
centroid_velocity_init.inp 9 1.0E-14 0.32999751991202331
he32_density.inp 40 2e-14 -2.1415575929544138E-005
he32_only_worm.inp 40 1e-11 3.2848032583585659E-004
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