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Bug fix for NP* runs mixed_env.. Bug fix for general NP* and NVT : making sections

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BAROSTAT and NOSE non-optional.. this means that in NP* and NVT runs the header of the
BAROSTAT or NOSE must always be present (default values can always be used)..
this avoids possible bugs when using in cascade restarts produced with MD with
different ensembles..
added one more regtest for restart mixed_env NPT..


svn-origin-rev: 6169
This commit is contained in:
Teodoro Laino 2007-07-02 00:46:09 +00:00
parent e820951942
commit dbbb30bfd4
19 changed files with 493 additions and 104 deletions
Download patch file Download diff file Expand all files Collapse all files

2
src/init_extended_system_types.F
View file

@ -150,7 +150,7 @@ CONTAINS
restart=explicit
work_section2 => section_vals_get_subs_vals(work_section,"MASS",error=error)
CALL section_vals_get(work_section2, explicit=explicit, error=error)
CALL cp_assert(restart.or..not.explicit,cp_failure_level,cp_assertion_failed,routineP,&
CALL cp_assert(restart.EQV.explicit,cp_failure_level,cp_assertion_failed,routineP,&
"You need to define both VELOCITY and MASS section (or none) in the BAROSTAT section",&
error=error, failure=failure)
restart=explicit.and.restart

5
src/input_cp2k_motion.F
View file

@ -2850,7 +2850,7 @@ SUBROUTINE create_barostat_section(section, error)
CALL section_create(section,name="barostat",&
description="Parameters of barostat.",&
n_keywords=1, n_subsections=0, repeats=.FALSE., required=.FALSE.,&
n_keywords=1, n_subsections=0, repeats=.FALSE., required=.TRUE.,&
error=error)
NULLIFY(keyword,subsection,sub2section)
@ -3086,7 +3086,8 @@ SUBROUTINE create_nose_section(section, error)
IF (.NOT. failure) THEN
CALL section_create(section,name="nose",&
description="paramameters of the Nose Hoover thermostat chain",&
required=.FALSE.,error=error)
required=.TRUE.,error=error)
NULLIFY(keyword,subsection)
CALL keyword_create(keyword, name="length",&
description="length of the NoseHoover chain", usage="length integer", &

203
src/input_cp2k_restarts.F
View file

@ -93,6 +93,7 @@ MODULE input_cp2k_restarts
string_to_ascii
USE timings, ONLY: timeset,&
timestop
USE virial_types, ONLY: virial_type
#include "cp_common_uses.h"
IMPLICIT NONE
@ -158,7 +159,8 @@ CONTAINS
nforce_eval, strend, strstart
LOGICAL :: failure, save_mem
TYPE(cp_logger_type), POINTER :: logger
TYPE(section_vals_type), POINTER :: global_section, motion_section, sections
TYPE(section_vals_type), POINTER :: global_section, &
motion_section, sections
CALL timeset(routineN,handle)
@ -267,21 +269,21 @@ CONTAINS
CHARACTER(LEN=*), PARAMETER :: routineN = 'update_subsys_release', &
routineP = moduleN//':'//routineN
INTEGER :: handle, iforce_eval, isubsys, myid, nforce_eval
INTEGER :: handle, iforce_eval, isubsys, &
myid, nforce_eval
INTEGER, DIMENSION(:), POINTER :: i_force_eval
LOGICAL :: explicit, failure, skip_vel_section
LOGICAL :: explicit, failure, &
skip_vel_section
TYPE(cp_logger_type), POINTER :: logger
TYPE(cp_subsystem_p_type), &
DIMENSION(:), POINTER :: subsys
TYPE(force_env_p_type), DIMENSION(:), &
POINTER :: force_env_p
TYPE(force_env_type), POINTER :: my_force_env, &
my_force_b
TYPE(mol_new_list_type), POINTER :: molecules
TYPE(particle_list_type), POINTER :: core_particles, &
particles, &
TYPE(force_env_type), POINTER :: my_force_b, my_force_env
TYPE(particle_list_type), POINTER :: core_particles, particles, &
shell_particles
TYPE(section_vals_type), POINTER :: force_env_sections, subsys_section, work_section
TYPE(section_vals_type), POINTER :: force_env_sections, &
subsys_section, work_section
CALL timeset(routineN,handle)
@ -461,6 +463,7 @@ CONTAINS
IF (ASSOCIATED(my_force_env)) &
CALL update_force_eval(force_env=my_force_env,logger=logger,&
root_section=root_section,error=error)
END IF
CALL timestop(handle)
@ -1213,12 +1216,13 @@ CONTAINS
INTEGER :: iforce_eval, myid, nforce_eval
INTEGER, DIMENSION(:), POINTER :: i_force_eval
LOGICAL :: failure, skip_vel_section
LOGICAL :: failure, skip_vel_section, multiple_subsys
TYPE(section_vals_type), POINTER :: force_env_sections, &
rng_section, subsys_section
TYPE(virial_type), POINTER :: virial
failure = .FALSE.
NULLIFY(rng_section, subsys_section)
NULLIFY(rng_section, subsys_section, virial)
! If it's not a dynamical run don't update the velocity section
CALL section_vals_val_get(root_section,"GLOBAL%RUN_TYPE",i_val=myid,error=error)
skip_vel_section =((myid /= mol_dyn_run).AND.&
@ -1237,6 +1241,22 @@ CONTAINS
rng_section => section_vals_get_subs_vals(subsys_section,"RNG_INIT",error=error)
CALL update_rng(rng_section,force_env,error)
! And now update only the cells of all other force_eval
! This is to make consistent for cell variable runs..
IF (nforce_eval>1) THEN
CALL force_env_get(force_env=force_env,&
virial=virial,&
error=error)
CALL section_vals_val_get(root_section,"MULTIPLE_FORCE_EVALS%MULTIPLE_SUBSYS",l_val=multiple_subsys,error=error)
IF (virial%pv_availability.AND.multiple_subsys) THEN
DO iforce_eval = 2, nforce_eval
subsys_section => section_vals_get_subs_vals3(force_env_sections,"SUBSYS",&
i_rep_section=i_force_eval(iforce_eval),error=error)
CALL update_cell_section(force_env, subsys_section, error)
END DO
END IF
END IF
DEALLOCATE(i_force_eval)
END SUBROUTINE update_force_eval
@ -1373,10 +1393,9 @@ CONTAINS
CHARACTER(LEN=*), PARAMETER :: routineN = 'update_subsys', &
routineP = moduleN//':'//routineN
INTEGER :: handle, isubsys, my_unit, stat
INTEGER :: handle, isubsys, my_unit
LOGICAL :: failure, scale, use_ref_cell
REAL(KIND=dp) :: conv_factor
REAL(KIND=dp), DIMENSION(:), POINTER :: work
TYPE(cell_type), POINTER :: cell, cell_ref
TYPE(cp_subsystem_p_type), &
DIMENSION(:), POINTER :: subsys
@ -1386,8 +1405,8 @@ CONTAINS
TYPE(section_vals_type), POINTER :: work_section
failure = .FALSE.
NULLIFY(work, work_section, core_particles, particles, shell_particles, &
subsys, cell, cell_ref)
NULLIFY(work_section, core_particles, particles, shell_particles, &
subsys, cell, cell_ref)
CALL timeset(routineN,"I",'',handle)
CALL force_env_get(force_env,&
subsys=subsys,&
@ -1395,9 +1414,7 @@ CONTAINS
cell_ref=cell_ref,&
use_ref_cell=use_ref_cell,&
error=error)
!
! The structure for multiple subsys has to be still decided..
!
CPPostcondition(SIZE(subsys)==1,cp_failure_level,routineP,error,failure)
DO isubsys=1,SIZE(subsys)
CALL cp_subsys_get(subsys(isubsys)%subsys,&
@ -1447,52 +1464,116 @@ CONTAINS
CALL section_velocity_val_set(work_section, core_particles, conv_factor=1.0_dp, error=error)
END IF
ENDIF
!
! CELL
!
work_section => section_vals_get_subs_vals(subsys_section,"CELL",error=error)
ALLOCATE(work(3),stat=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
! CELL VECTORS - A
work(1:3) = cell%hmat(1,1:3)/conv_factor
CALL section_vals_val_set(work_section,"A",r_vals_ptr=work,error=error)
ALLOCATE(work(3),stat=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
! CELL VECTORS - B
work(1:3) = cell%hmat(2,1:3)/conv_factor
CALL section_vals_val_set(work_section,"B",r_vals_ptr=work,error=error)
ALLOCATE(work(3),stat=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
! CELL VECTORS - C
work(1:3) = cell%hmat(3,1:3)/conv_factor
CALL section_vals_val_set(work_section,"C",r_vals_ptr=work,error=error)
CALL section_vals_val_unset(work_section,"ABC",error=error)
!
! CELL_REF
!
IF (use_ref_cell.AND.ASSOCIATED(cell_ref)) THEN
work_section => section_vals_get_subs_vals(subsys_section,"CELL%CELL_REF",error=error)
CALL section_vals_val_set(work_section,"UNITS",i_val=my_unit,error=error)
ALLOCATE(work(3),stat=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
! CELL VECTORS - A
work(1:3) = cell_ref%hmat(1,1:3)/conv_factor
CALL section_vals_val_set(work_section,"A",r_vals_ptr=work,error=error)
ALLOCATE(work(3),stat=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
! CELL VECTORS - B
work(1:3) = cell_ref%hmat(2,1:3)/conv_factor
CALL section_vals_val_set(work_section,"B",r_vals_ptr=work,error=error)
ALLOCATE(work(3),stat=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
! CELL VECTORS - C
work(1:3) = cell_ref%hmat(3,1:3)/conv_factor
CALL section_vals_val_set(work_section,"C",r_vals_ptr=work,error=error)
END IF
! Updating cell info
CALL update_cell_section(force_env, subsys_section, error)
END DO
CALL timestop(0.0_dp,handle)
END SUBROUTINE update_subsys
!!****f* input_cp2k_restarts/update_cell_section [1.0] *
!!
!! NAME
!! update_cell_section
!!
!! FUNCTION
!! routine to update cell section.. splitted from the main update subsys_section
!!
!! NOTES
!!
!!
!! ARGUMENTS
!! - error: variable to control error logging, stopping,...
!! see module cp_error_handling
!!
!! AUTHOR
!! Teodoro Laino
!!
!! MODIFICATION HISTORY
!! 07.2007 created [teo] Zurich University
!!
!!*** **********************************************************************
SUBROUTINE update_cell_section(force_env, subsys_section, error)
TYPE(force_env_type), POINTER :: force_env
TYPE(section_vals_type), POINTER :: subsys_section
TYPE(cp_error_type), INTENT(INOUT) :: error
CHARACTER(LEN=*), PARAMETER :: routineN = 'update_cell_section', &
routineP = moduleN//':'//routineN
INTEGER :: handle, my_unit, stat
LOGICAL :: failure, scale, use_ref_cell
REAL(KIND=dp) :: conv_factor
REAL(KIND=dp), DIMENSION(:), POINTER :: work
TYPE(cell_type), POINTER :: cell, cell_ref
TYPE(section_vals_type), POINTER :: work_section
failure = .FALSE.
NULLIFY(work, work_section, cell, cell_ref)
CALL timeset(routineN,"I",'',handle)
! Handle case for parallel runs
IF (ASSOCIATED(force_env)) THEN
CALL force_env_get(force_env,&
cell=cell,&
cell_ref=cell_ref,&
use_ref_cell=use_ref_cell,&
error=error)
ELSE
END IF
CALL section_vals_val_get(subsys_section,"CELL%UNITS",i_val=my_unit,error=error)
scale = .FALSE.
SELECT CASE(my_unit)
CASE (use_unit_angstrom,use_unit_scaled_angstrom)
conv_factor = bohr
IF (my_unit==use_unit_scaled_angstrom) scale = .TRUE.
CASE (use_unit_bohr,use_unit_scaled_bohr)
conv_factor = 1.0_dp
IF (my_unit==use_unit_scaled_bohr) scale = .TRUE.
CASE DEFAULT
CPPostcondition(.FALSE.,cp_failure_level,routineP,error,failure)
END SELECT
! CELL
work_section => section_vals_get_subs_vals(subsys_section,"CELL",error=error)
ALLOCATE(work(3),stat=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
! CELL VECTORS - A
work(1:3) = cell%hmat(1,1:3)/conv_factor
CALL section_vals_val_set(work_section,"A",r_vals_ptr=work,error=error)
ALLOCATE(work(3),stat=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
! CELL VECTORS - B
work(1:3) = cell%hmat(2,1:3)/conv_factor
CALL section_vals_val_set(work_section,"B",r_vals_ptr=work,error=error)
ALLOCATE(work(3),stat=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
! CELL VECTORS - C
work(1:3) = cell%hmat(3,1:3)/conv_factor
CALL section_vals_val_set(work_section,"C",r_vals_ptr=work,error=error)
CALL section_vals_val_unset(work_section,"ABC",error=error)
! CELL_REF
IF (use_ref_cell.AND.ASSOCIATED(cell_ref)) THEN
work_section => section_vals_get_subs_vals(subsys_section,"CELL%CELL_REF",error=error)
CALL section_vals_val_set(work_section,"UNITS",i_val=my_unit,error=error)
ALLOCATE(work(3),stat=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
! CELL VECTORS - A
work(1:3) = cell_ref%hmat(1,1:3)/conv_factor
CALL section_vals_val_set(work_section,"A",r_vals_ptr=work,error=error)
ALLOCATE(work(3),stat=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
! CELL VECTORS - B
work(1:3) = cell_ref%hmat(2,1:3)/conv_factor
CALL section_vals_val_set(work_section,"B",r_vals_ptr=work,error=error)
ALLOCATE(work(3),stat=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
! CELL VECTORS - C
work(1:3) = cell_ref%hmat(3,1:3)/conv_factor
CALL section_vals_val_set(work_section,"C",r_vals_ptr=work,error=error)
END IF
CALL timestop(0.0_dp,handle)
END SUBROUTINE update_cell_section
!!****f* input_cp2k_restarts/section_coord_val_set [1.0] *
!!
!! NAME
@ -1531,8 +1612,8 @@ CONTAINS
CHARACTER(LEN=2*default_string_length) :: line
CHARACTER(LEN=default_string_length) :: icval, my_tag, name, rcval
INTEGER :: handle, ik, imol, irk, k, last_atom, &
Nlist
INTEGER :: handle, ik, imol, irk, k, &
last_atom, Nlist
LOGICAL :: failure, ldum, &
molname_generated, my_shell
REAL(KIND=dp), DIMENSION(3) :: r, s

22
src/md.F
View file

@ -427,15 +427,21 @@ CONTAINS
CALL section_vals_val_get(tmp_section,"VSHOCK",r_val=simpar%v_shock,error=error)
END IF
tmp_section => section_vals_get_subs_vals(md_section,"BAROSTAT",error=error)
CALL section_vals_val_get(tmp_section,"PRESSURE",r_val=simpar%p_ext,error=error)
CALL section_vals_val_get(tmp_section,"TIMECON",r_val=simpar%tau_cell,error=error)
SELECT CASE (simpar%ensemble)
CASE(nph_ensemble, nph_uniaxial_damped_ensemble, nph_uniaxial_ensemble, npt_f_ensemble, npt_i_ensemble)
tmp_section => section_vals_get_subs_vals(md_section,"BAROSTAT",error=error)
CALL section_vals_val_get(tmp_section,"PRESSURE",r_val=simpar%p_ext,error=error)
CALL section_vals_val_get(tmp_section,"TIMECON",r_val=simpar%tau_cell,error=error)
END SELECT
tmp_section => section_vals_get_subs_vals(md_section,"NOSE",error=error)
CALL section_vals_val_get(tmp_section,"LENGTH",i_val=simpar%nhclen,error=error)
CALL section_vals_val_get(tmp_section,"YOSHIDA",i_val=simpar%nyosh,error=error)
CALL section_vals_val_get(tmp_section,"TIMECON",r_val=simpar%tau_nhc,error=error)
CALL section_vals_val_get(tmp_section,"MTS",i_val=simpar%nc,error=error)
SELECT CASE (simpar%ensemble)
CASE(npt_f_ensemble, npt_i_ensemble, nvt_ensemble)
tmp_section => section_vals_get_subs_vals(md_section,"NOSE",error=error)
CALL section_vals_val_get(tmp_section,"LENGTH",i_val=simpar%nhclen,error=error)
CALL section_vals_val_get(tmp_section,"YOSHIDA",i_val=simpar%nyosh,error=error)
CALL section_vals_val_get(tmp_section,"TIMECON",r_val=simpar%tau_nhc,error=error)
CALL section_vals_val_get(tmp_section,"MTS",i_val=simpar%nc,error=error)
END SELECT
tmp_section => section_vals_get_subs_vals(md_section,"RESPA",error=error)
CALL section_vals_get(tmp_section, explicit=simpar%do_respa, error=error)

2
tests/FE/regtest-2/Solv_alch_chng.inp
View file

@ -158,6 +158,8 @@
STEPS 10
TIMESTEP 0.5
TEMPERATURE 200.0
&BAROSTAT
&END
&NOSE
LENGTH 3
YOSHIDA 3

2
tests/FE/regtest-3/Solv_alch_chng.inp
View file

@ -236,6 +236,8 @@
TIMECON 300
MTS 2
&END NOSE
&BAROSTAT
&END
&PRINT
&ENERGY
EACH 1

272
tests/FE/regtest-3/Solv_alch_chng_res.inp Normal file
View file

@ -0,0 +1,272 @@
&MULTIPLE_FORCE_EVALS
FORCE_EVAL_ORDER 2 3 4 5
MULTIPLE_SUBSYS T
&END
&FORCE_EVAL
METHOD MIXED
&MIXED
MIXING_TYPE GENMIX
&GENERIC
MIXING_FUNCTION k*X+(1.0-k)*Y+(1.0-k)*Z+k*J
VARIABLES X Y Z J
PARAMETERS k
VALUES 0.5
&END
&MAPPING
&FORCE_EVAL_MIXED
&FRAGMENT 1
1 6
&END
&FRAGMENT 2
7 16
&END
&FRAGMENT 3
17 22
&END
&FRAGMENT 4
23 33
&END
&FRAGMENT 5
34 1851
&END
&END
&FORCE_EVAL 1
&FRAGMENT 1
1 6
MAP 1
&END
&FRAGMENT 2
7 16
MAP 2
&END
&FRAGMENT 3
17 22
MAP 3
&END
&FRAGMENT 4
23 1840
MAP 5
&END
&END
&FORCE_EVAL 2
&FRAGMENT 1
1 6
MAP 1
&END
&FRAGMENT 2
7 17
MAP 4
&END
&FRAGMENT 3
18 23
MAP 3
&END
&FRAGMENT 4
24 1841
MAP 5
&END
&END
&FORCE_EVAL 3
&FRAGMENT 1
1 11
MAP 4
&END
&END
&FORCE_EVAL 4
&FRAGMENT 1
1 10
MAP 2
&END
&END
&END
&END
&SUBSYS
&TOPOLOGY
CONNECTIVITY OFF
COORDINATE PDB
COORD_FILE_NAME ../regtest-1/full.pdb
&END TOPOLOGY
&CELL
ABC 30.9751780 30.8599250 30.7278700
UNIT ANGSTROM
&END CELL
&END SUBSYS
&END FORCE_EVAL
&FORCE_EVAL
METHOD FIST
&MM
&FORCEFIELD
PARM_FILE_NAME ../regtest-1/ala.pot
parmtype CHM
&SPLINE
EMAX_SPLINE 100000000.0
&END
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE spme
ALPHA .5
GMAX 36
O_SPLINE 6
&END EWALD
&END POISSON
&END MM
&SUBSYS
&TOPOLOGY
CONNECTIVITY PSF
CONN_FILE_NAME ../regtest-1/ala.psf
COORDINATE PDB
COORD_FILE_NAME ../regtest-1/ala.pdb
&END TOPOLOGY
&CELL
ABC 30.9751780 30.8599250 30.7278700
UNIT ANGSTROM
&END CELL
&END SUBSYS
&END FORCE_EVAL
&FORCE_EVAL
METHOD FIST
&MM
&FORCEFIELD
PARM_FILE_NAME ../regtest-1/ser.pot
parmtype CHM
&SPLINE
EMAX_SPLINE 100000000.0
&END
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE spme
ALPHA .5
GMAX 36
O_SPLINE 6
&END EWALD
&END POISSON
&END MM
&SUBSYS
&TOPOLOGY
CONNECTIVITY PSF
CONN_FILE_NAME ../regtest-1/ser.psf
COORDINATE PDB
COORD_FILE_NAME ../regtest-1/ser.pdb
&END TOPOLOGY
&CELL
ABC 30.9751780 30.8599250 30.7278700
UNIT ANGSTROM
&END CELL
&END SUBSYS
&END FORCE_EVAL
&FORCE_EVAL
METHOD FIST
&MM
&FORCEFIELD
NONBONDED F
NONBONDED14 F
PARM_FILE_NAME ser_s.pot
parmtype CHM
&SPLINE
EMAX_SPLINE 100000000.0
&END
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE none
&END EWALD
&END POISSON
&END MM
&SUBSYS
&TOPOLOGY
CONNECTIVITY PSF
CONN_FILE_NAME ser_s.psf
COORDINATE PDB
COORD_FILE_NAME ser_s.pdb
&END TOPOLOGY
&CELL
ABC 30.9751780 30.8599250 30.7278700
UNIT ANGSTROM
&END CELL
&END SUBSYS
&END FORCE_EVAL
&FORCE_EVAL
METHOD FIST
&MM
&FORCEFIELD
NONBONDED F
NONBONDED14 F
PARM_FILE_NAME ala_s.pot
parmtype CHM
&SPLINE
EMAX_SPLINE 100000000.0
&END
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE none
&END EWALD
&END POISSON
&END MM
&SUBSYS
&TOPOLOGY
CONNECTIVITY PSF
CONN_FILE_NAME ala_s.psf
COORDINATE PDB
COORD_FILE_NAME ala_s.pdb
&END TOPOLOGY
&CELL
ABC 30.9751780 30.8599250 30.7278700
UNIT ANGSTROM
&END CELL
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROJECT DDG_SOLVATION
RUN_TYPE MD
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&MD
ENSEMBLE NPT_I
STEPS 5
TIMESTEP 0.5
TEMPERATURE 200.0
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 300
MTS 2
&END NOSE
&BAROSTAT
&END
&PRINT
&ENERGY
EACH 1
&END
&END
PV_AVA
&END MD
&PRINT
&TRAJECTORY
EACH 100
&END
&VELOCITIES OFF
&END
&FORCES OFF
&END
&RESTART_HISTORY OFF
&END
&RESTART
EACH 10
&END
&END
&FREE_ENERGY
METHOD AC
&ALCHEMICAL_CHANGE
PARAMETER k
WEIGHTING_FUNCTION (1.0-k)*Z+k*J
&END
&END
&END MOTION
&EXT_RESTART
RESTART_FILE_NAME DDG_SOLVATION-1.restart
&END

3
tests/FE/regtest-3/TEST_FILES
View file

@ -4,4 +4,5 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
#
Solv_alch_chng.inp 2
Solv_alch_chng.inp 2
Solv_alch_chng_res.inp 2

4
tests/Fist/regtest-3/cu_eam_2.inp
View file

@ -74,5 +74,9 @@
STEPS 5
TIMESTEP 5.
TEMPERATURE 85.0
&BAROSTAT
&END
&NOSE
&END
&END MD
&END MOTION

2
tests/Fist/regtest-3/nh3_4x6_npt.inp
View file

@ -57,6 +57,8 @@
STEPS 5
TIMESTEP 2.5
TEMPERATURE 298
&BAROSTAT
&END
&NOSE
LENGTH 1
YOSHIDA 3

2
tests/Fist/regtest-3/nh3_dist_npt.inp
View file

@ -118,5 +118,7 @@
TIMECON 500
MTS 2
&END NOSE
&BAROSTAT
&END
&END MD
&END MOTION

2
tests/Fist/regtest-4/ethene_colv1_npt.inp
View file

@ -74,5 +74,7 @@
TIMECON 500
MTS 2
&END NOSE
&BAROSTAT
&END
&END MD
&END MOTION

2
tests/Fist/regtest-4/ethene_colv2_npt.inp
View file

@ -74,5 +74,7 @@
TIMECON 500
MTS 2
&END NOSE
&BAROSTAT
&END
&END MD
&END MOTION

2
tests/Fist/regtest-6/C_tersoff.inp
View file

@ -16,6 +16,8 @@
CMASS 70000000
PRESSURE 1000.0
&END MSST
&BAROSTAT
&END
&PRINT
&ENERGY
EACH 1

2
tests/Fist/regtest/argon_msst.inp
View file

@ -126,6 +126,8 @@
TIMESTEP 1
TEMPERATURE 20.0
PV_AVA
&BAROSTAT
&END
&MSST
CMASS 6876495.93450422771
V_SHOCK 2800.

2
tests/Fist/regtest/argon_msst_damped.inp
View file

@ -126,6 +126,8 @@
TIMESTEP 1
TEMPERATURE 20.0
PV_AVA
&BAROSTAT
&END
&MSST
CMASS 6876495.93450422771
V_SHOCK 2800.

2
tests/QS/regtest-gapw/He2-all-md.inp
View file

@ -71,5 +71,7 @@
STEPS 3
TIMESTEP 0.2
TEMPERATURE 300.0
&NOSE
&END
&END MD
&END MOTION

4
tests/QS/regtest-gpw-4/H2O-7.inp
View file

@ -51,5 +51,9 @@
TIMESTEP 0.1
TEMPERATURE 300.0
PV_AVA
&NOSE
&END
&BAROSTAT
&END
&END MD
&END MOTION

62
tests/TEST_DIRS
View file

@ -3,48 +3,48 @@
# in case a new directory is added just drop it at the end of the list..
# the order will be regularly checked and modified...
Fist/regtest-6
QS/regtest-gpw-3
QS/regtest-hybrid
Fist/regtest-5
QS/regtest-gpw-4
QS/regtest-gapw
QS/regtest-gapw-1
QS/regtest-gapw-2
QMMM/QS/regtest-1
QS/regtest-gpw-3
QS/regtest-hybrid
Fist/regtest
QS/regtest-gpw-2
QMMM/QS/regtest-3
QS/regtest-ot-2
QMMM/QS/regtest-1
QMMM/QS/regtest-3
QS/regtest-ot-1
QS/regtest-gpw-1
QS/regtest-ot
NEB/regtest-2
Fist/regtest
QMMM/QS/regtest-4
EP
QMMM/QS/regtest-4
QS/regtest-gapw
NEB/regtest-2
QS/regtest-nmr-uks-1
QMMM/SE/regtest
QS/regtest-gapw-2
Fist/regtest-4
QS/regtest-nmr-1
QMMM/QS/regtest-gapw
NEB/regtest-1
QS/regtest-ot-refine
Fist/regtest-3
QS/regtest-hfx
MC/regtest
Fist/regtest-4
KG/regtest
QMMM/SE/regtest
DFTB/regtest-scc
QMMM/QS/regtest-2-erf
QMMM/QS/regtest-2-swave
Fist/regtest-3
Pimd
FE/regtest-1
DFTB/regtest-nonscc
NEB/regtest-3
QS
SE/regtest-2
Fist/regtest-2
SE/regtest
FE/regtest-3
FE/regtest-2
QS/regtest-ot-refine
QS/regtest-nmr-1
QS/regtest-nmr-uks-1
QS/regtest-nmr-2
QS/regtest-nmr-3
DFTB/regtest-scc
SE/regtest-2
QMMM/QS/regtest-2-swave
KG/regtest
QMMM/QS/regtest-2-erf
QS/regtest-gapw-1
QS/regtest-chi-1
DFTB/regtest-nonscc
SE/regtest
NEB/regtest-3
FE/regtest-1
QS/regtest-nmr-3
Pimd
FE/regtest-3
QS
QS/regtest-nmr-2
FE/regtest-2