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IMPORTANT: change in FFT library selection and setup, these can affect total energies significantly if you have been using an FFT library different from FFTSG. All FFT libraries now use by default the same grids, meaning that total energies now become 'independent' from the FFT library selected (and equal to FFTSG results, but with the extra speed that comes from using more optimised libraries). For simulations that need capabilities beyond the default FFTSG grids or that need to reproduce old results, use EXTENDED_FFT_LENGTHS. Furthermore, FFTW is now the default for PREFERRED_FFT_LIBRARY. If PREFERRED_FFT_LIBRARY is not available, FFTW is tried first, and FFTSG is used as a fall-back. The distinction between FFTW2 and FFTW3 on the input-file level is gone. No regtests require reset if FFTW was not linked into the code (otherwise the number depends on having either FFTW2 or FFTW3 linked in).

Browse source 
svn-origin-rev: 6371
This commit is contained in:
Joost VandeVondele 2007-09-26 14:02:43 +00:00
parent bc3ca864db
commit 92f31dfeac
681 changed files with 197 additions and 717 deletions
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21
src/bibliography.F
View file

@ -50,7 +50,8 @@ MODULE bibliography
INTEGER, PUBLIC, SAVE :: VandeVondele2005a, VandeVondele2003, Laino2005, Laino2006, &
Goedecker1996, Hartwigsen1998, Krack2005, Lippert1997, Lippert1999, Krack2000,&
Krack2002, Iannuzzi2005, Iannuzzi2006, Iannuzzi2007, Toukmaji1996, Martyna1999,&
VandeVondele2005b, Perdew1981,Avezac2005, Porezag1995, Seifert1996, Elstner1998, Zhechkov2005
VandeVondele2005b, Perdew1981,Avezac2005, Porezag1995, Seifert1996, Elstner1998, Zhechkov2005,&
Frigo2005
CONTAINS
!!****f* bibliography/add_all_references *
@ -511,6 +512,24 @@ CONTAINS
"ER"),&
DOI="10.1103/PhysRevB.51.12947")
CALL add_reference(key=Frigo2005,ISI_record=s2a(&
"PT J",&
"AU Frigo, M",&
" Johnson, SG",&
"TI The design and implementation of FFTW3",&
"SO PROCEEDINGS OF THE IEEE",&
"SN 0018-9219",&
"PD FEB",&
"PY 2005",&
"VL 93",&
"IS 2",&
"BP 216",&
"EP 231",&
"UT ISI:000226542300002",&
"ER"),&
DOI="10.1109/JPROC.2004.840301")
END SUBROUTINE add_all_references
END MODULE

123
src/environment.F
View file

@ -23,6 +23,7 @@
!******************************************************************************
MODULE environment
USE bibliography, ONLY: cite_reference,Frigo2005
USE cp_files, ONLY: close_file,&
open_file
USE cp_output_handling, ONLY: cp_print_key_finished_output,&
@ -35,7 +36,8 @@ MODULE environment
USE global_types, ONLY: global_environment_type
USE input_constants, ONLY: &
do_cp2k, do_eip, do_farming, do_fist, do_kg, do_qs, do_test, &
energy_run, mol_dyn_run, none_run, program_names, run_type_names
energy_run, mol_dyn_run, none_run, program_names, run_type_names, &
do_fft_sg, do_fft_fftw2, do_fft_fftw3, do_fft_essl, do_fft_acml, do_fft_mkl, do_fft_sci, do_fft_fftw
USE input_section_types, ONLY: section_get_lval,&
section_get_rval,&
section_vals_get,&
@ -501,10 +503,11 @@ SUBROUTINE cp2k_read(root_section,para_env,globenv,error)
CHARACTER(len=default_string_length) :: env_num
INTEGER :: iforce_eval, method_name_id, &
nforce_eval, num_threads, &
output_unit, print_level
output_unit, print_level, &
i_fft
INTEGER, DIMENSION(:), POINTER :: i_force_eval
LOGICAL :: ata, explicit, failure, &
trace, trace_sync, exist
trace, trace_sync, exist, efl
TYPE(cp_logger_type), POINTER :: logger
TYPE(section_vals_type), POINTER :: dft_section, &
force_env_sections, &
@ -519,7 +522,8 @@ SUBROUTINE cp2k_read(root_section,para_env,globenv,error)
global_section => section_vals_get_subs_vals(root_section,"GLOBAL",error=error)
CALL section_vals_val_get(global_section,"BLACS_GRID",i_val=globenv%blacs_grid_layout,error=error)
CALL section_vals_val_get(global_section,"FFT_LIBRARY",c_val=globenv%default_fft_library,error=error)
CALL section_vals_val_get(global_section,"PREFERRED_FFT_LIBRARY",i_val=i_fft,error=error)
CALL section_vals_val_get(global_section,"PRINT_LEVEL",i_val=print_level,error=error)
CALL section_vals_val_get(global_section,"PROGRAM_NAME",i_val=globenv%prog_name_id,error=error)
CALL section_vals_val_get(global_section,"PROJECT_NAME",c_val=globenv%project_name,error=error)
@ -532,9 +536,30 @@ SUBROUTINE cp2k_read(root_section,para_env,globenv,error)
logger=>cp_error_get_logger(error)
output_unit=cp_print_key_unit_nr(logger,global_section,"PROGRAM_RUN_INFO",&
extension=".log",error=error)
IF(trace) CALL trace_debug("start",trace_sync,para_env)
SELECT CASE(i_fft)
CASE(do_fft_sg)
globenv%default_fft_library="FFTSG"
CASE(do_fft_fftw2)
globenv%default_fft_library="FFTW2"
CALL cite_reference(Frigo2005)
CASE(do_fft_fftw3)
globenv%default_fft_library="FFTW3"
CALL cite_reference(Frigo2005)
CASE(do_fft_essl)
globenv%default_fft_library="FFTESSL"
CASE(do_fft_acml)
globenv%default_fft_library="FFTACML"
CASE(do_fft_mkl)
globenv%default_fft_library="FFTMKL"
CASE(do_fft_sci)
globenv%default_fft_library="FFTSCI"
CASE DEFAULT
CALL stop_program(routineN,moduleN,__LINE__,&
" unknown FFT type",para_env)
END SELECT
IF (globenv%run_type_id == 0) THEN
SELECT CASE (globenv%prog_name_id)
CASE (do_farming, do_test)
@ -617,7 +642,7 @@ SUBROUTINE cp2k_read(root_section,para_env,globenv,error)
ADJUSTR(program_names(globenv%prog_name_id)(:40)),&
start_section_label//"| Project name",&
ADJUSTR(globenv%project_name(:40)),&
start_section_label//"| Default FFT library",&
start_section_label//"| Preferred FFT library",&
ADJUSTR(globenv%default_fft_library(:40)),&
start_section_label//"| Run type",&
ADJUSTR(run_type_names(globenv%run_type_id)(:40))
@ -625,6 +650,9 @@ SUBROUTINE cp2k_read(root_section,para_env,globenv,error)
CALL section_vals_val_get(global_section,"ALLTOALL_SGL",l_val=ata,error=error)
WRITE (UNIT=output_unit,FMT="(T2,A,T80,L1)")&
start_section_label//"| All-to-all communication in single precision",ata
CALL section_vals_val_get(global_section,"EXTENDED_FFT_LENGTHS",l_val=efl,error=error)
WRITE (UNIT=output_unit,FMT="(T2,A,T80,L1)")&
start_section_label//"| FFTs using library dependent lengths",efl
WRITE (UNIT=output_unit,FMT="(T2,A,T75,I6)")&
start_section_label//"| Global print level",print_level,&
@ -671,44 +699,87 @@ SUBROUTINE cp2k_read(root_section,para_env,globenv,error)
COMPLEX(KIND=dp), DIMENSION(4, 4, 4) :: zz
INTEGER :: output_unit, stat
INTEGER, DIMENSION(3) :: n
LOGICAL :: was_present
LOGICAL :: try_fftw
CHARACTER(LEN=10) :: fftw_name
TYPE(cp_logger_type), POINTER :: logger
TYPE(section_vals_type), POINTER :: global_section
! ---------------------------------------------------------------------------
was_present = .FALSE.
global_section => section_vals_get_subs_vals(root_section,"GLOBAL",error=error)
CALL section_vals_get(global_section,explicit=was_present,error=error)
CALL read_global_section(root_section,para_env,globenv,error=error)
logger => cp_error_get_logger(error)
output_unit=cp_print_key_unit_nr(logger,global_section,"PROGRAM_RUN_INFO",&
extension=".log",error=error)
! *** Initialize FFT library ***
CALL init_fft(fftlib=TRIM(globenv%default_fft_library),&
alltoall=section_get_lval(global_section,"ALLTOALL_SGL",error))
! *** Check for FFT library ***
n(:) = 4
zz(:,:,:) = 0.0_dp
!
! Setup the FFT library
! If the user has specified PREFERRED_FFT_LIBRARY try that first (default FFTW)
! If that one is not available, try FFTW (unless it has been tried already)
! If FFTW is not available use FFTSG
!
IF (globenv%default_fft_library.EQ."FFTW2" .OR. globenv%default_fft_library.EQ."FFTW3") THEN
try_fftw=.FALSE.
ELSE
try_fftw=.TRUE.
SELECT CASE(do_fft_fftw)
CASE(do_fft_fftw2)
fftw_name="FFTW2"
CASE(do_fft_fftw3)
fftw_name="FFTW3"
CASE DEFAULT
CALL stop_program(routineN,moduleN,__LINE__,&
" unknown FFT type",para_env)
END SELECT
ENDIF
! *** Initialize FFT library with the user's prefered FFT library ***
CALL init_fft(fftlib=TRIM(globenv%default_fft_library),&
alltoall=section_get_lval(global_section,"ALLTOALL_SGL",error), &
fftsg_sizes=.NOT.section_get_lval(global_section,"EXTENDED_FFT_LENGTHS",error))
! *** Check for FFT library ***
CALL fft3d(1,n,zz,status=stat)
IF (stat /= 0) THEN
IF (output_unit > 0) THEN
WRITE(output_unit,'(A,A,T55,A)') &
" WARNING : FFT library "//TRIM(globenv%default_fft_library)//&
" is not available "," Trying FFTSG as a default"
IF (try_fftw) THEN
IF (output_unit > 0) THEN
WRITE(output_unit,'(A,A,T55,A)') &
" WARNING : FFT library "//TRIM(globenv%default_fft_library)//&
" is not available "," Trying "//TRIM(fftw_name)
ENDIF
globenv%default_fft_library=fftw_name
CALL init_fft(fftlib=TRIM(globenv%default_fft_library),&
alltoall=section_get_lval(global_section,"ALLTOALL_SGL",error), &
fftsg_sizes=.NOT.section_get_lval(global_section,"EXTENDED_FFT_LENGTHS",error))
CALL fft3d(1,n,zz,status=stat)
ENDIF
globenv%default_fft_library="FFTSG"
CALL init_fft(fftlib=TRIM(globenv%default_fft_library),&
alltoall=section_get_lval(global_section,"ALLTOALL_SGL",error))
CALL fft3d(1,n,zz,status=stat)
IF (stat /= 0) THEN
CALL stop_program(routineN,moduleN,__LINE__,&
"The default FFT library <"//&
TRIM(globenv%default_fft_library)//&
"> is not available",para_env)
IF (stat /=0 ) THEN
IF (output_unit > 0) THEN
WRITE(output_unit,'(A,A,T55,A)') &
" WARNING : FFT library "//TRIM(globenv%default_fft_library)//&
" is not available "," Trying FFTSG as a default"
ENDIF
globenv%default_fft_library="FFTSG"
CALL init_fft(fftlib=TRIM(globenv%default_fft_library),&
alltoall=section_get_lval(global_section,"ALLTOALL_SGL",error), &
fftsg_sizes=.NOT.section_get_lval(global_section,"EXTENDED_FFT_LENGTHS",error))
CALL fft3d(1,n,zz,status=stat)
IF (stat /= 0) THEN
CALL stop_program(routineN,moduleN,__LINE__,"FFTSG not functional....",para_env)
ENDIF
ENDIF
END IF
CALL cp_print_key_finished_output(output_unit,logger,global_section,&

26
src/fft_tools.F
View file

@ -46,9 +46,11 @@ MODULE fft_tools
INTEGER, PARAMETER :: FFT_RADIX_CLOSEST = 493, FFT_RADIX_NEXT = 494
INTEGER, PARAMETER :: FFT_RADIX_ALLOWED = 495, FFT_RADIX_DISALLOWED = 496
INTEGER, PARAMETER :: FFT_RADIX_NEXT_ODD = 497
INTEGER :: fft_type = 0
LOGICAL :: alltoall_sgl = .FALSE.
! these saved variables are FFT globals
INTEGER, SAVE :: fft_type = 0
LOGICAL, SAVE :: alltoall_sgl = .FALSE.
LOGICAL, SAVE :: use_fftsg_sizes = .TRUE.
INTERFACE fft3d
MODULE PROCEDURE fft3d_s, fft3d_ps, fft3d_pb
@ -78,15 +80,20 @@ CONTAINS
!!*****
!******************************************************************************
SUBROUTINE init_fft ( fftlib, fftnum, alltoall )
SUBROUTINE init_fft ( fftlib, fftnum, alltoall, fftsg_sizes )
CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: fftlib
INTEGER, INTENT(IN), OPTIONAL :: fftnum
LOGICAL, INTENT(IN), OPTIONAL :: alltoall
LOGICAL, INTENT(IN), OPTIONAL :: fftsg_sizes
COMPLEX(KIND=dp) :: zz( 4, 4, 4 )
INTEGER :: fft_library, i, n(3) = 4, stat
IF ( PRESENT ( fftsg_sizes ) ) THEN
use_fftsg_sizes = fftsg_sizes
ENDIF
IF ( PRESENT ( alltoall ) ) THEN
alltoall_sgl = alltoall
ELSE
@ -147,13 +154,20 @@ SUBROUTINE fft_radix_operations ( radix_in, radix_out, operation )
INTEGER :: i, iloc, ldata
INTEGER, ALLOCATABLE, DIMENSION(:) :: DATA
INTEGER, PARAMETER :: fft_type_sg=1
!------------------------------------------------------------------------------
ldata = 1024
ALLOCATE ( DATA(ldata) )
DATA = 10000
CALL fft_get_lengths ( fft_type, DATA, ldata )
DATA = -1
! if the user wants to use fftsg sizes go for it
IF (use_fftsg_sizes) THEN
CALL fft_get_lengths ( fft_type_sg, DATA, ldata )
ELSE
CALL fft_get_lengths ( fft_type, DATA, ldata )
ENDIF
iloc = 0
DO i = 1, ldata

16
src/input_constants.F
View file

@ -536,4 +536,20 @@ MODULE input_constants
do_hf_screening_short=2,&
do_hf_screening_long=3
! FFT library
! these might need sync with fft_lib.F
INTEGER, PARAMETER, PUBLIC :: do_fft_sg=1,&
do_fft_fftw2=2,&
do_fft_fftw3=3,&
do_fft_essl=4,&
do_fft_acml=5,&
do_fft_mkl=6,&
do_fft_sci=7
! fftw will automatically be either FFTW2 or FFTW3
#if defined ( __FFTW2 )
INTEGER, PARAMETER, PUBLIC :: do_fft_fftw=do_fft_fftw2
#else
INTEGER, PARAMETER, PUBLIC :: do_fft_fftw=do_fft_fftw3
#endif
END MODULE input_constants

41
src/input_cp2k.F
View file

@ -26,6 +26,7 @@
!! SOURCE
!****************************************************************************
MODULE input_cp2k
USE bibliography, ONLY: Frigo2005
USE cp_output_handling, ONLY: cp_print_key_section_create
USE cp_para_types, ONLY: cp_para_env_type
USE cp_parser, ONLY: cp_parser_type,&
@ -325,14 +326,38 @@ FUNCTION create_cp2k_input_reading(file_path,para_env,error) RESULT(res)
CALL section_add_keyword(section,keyword,error=error)
CALL keyword_release(keyword,error=error)
CALL keyword_create(keyword, name="FFT_LIBRARY",&
variants=s2a("FFT_LIB","FFTLIB"),&
description="Which fft library to use to perform the ffts."//&
"The available libraries depend on compile time options,"//&
"FFTSG FFTW2 FFTW3 FFTESSL FFTACML FFTMKL FFTSCI could be available."//&
"FFTW3, FFTW2, FFTESSL, FFTSG are (roughly in that order) tested and recommended.",&
usage="FFT_LIBRARY FFTW",&
default_c_val="FFTSG",error=error)
CALL keyword_create(keyword, name="PREFERRED_FFT_LIBRARY",&
description="Specifies the FFT library which should be preferred. "//&
"If it is not available, use FFTW if this is linked in, if FFTW is not available use FFTSG. "//&
"Contrary to earlier CP2K versions, all libraries will result in the same grids, "//&
"i.e. the subset of grids which all FFT libraries can transform. "//&
"See EXTENDED_FFT_LENGTHS if larger FFTs or grids that more precisely match a given cutoff are needed, "//&
"or older results need to be reproduced. "//&
"FFTW is often (close to) optimal, and well tested with CP2K.",&
usage="PREFERRED_FFT_LIBRARY FFTW",&
citations=(/Frigo2005/),&
default_i_val=do_fft_fftw, &
enum_i_vals=(/do_fft_sg,do_fft_fftw,do_fft_essl,do_fft_acml,do_fft_mkl,do_fft_sci/),&
enum_c_vals=s2a("FFTSG","FFTW","FFTESSL","FFTACML","FFTMKL","FFTSCI"),&
enum_desc=s2a("Stefan Goedecker FFT, always available, will be used in case a FFT lib is specified and not available",&
"a fast portable FFT library. Recommended. This will use either FFTW2 or FFTW3, as available",&
"available/tuned for IBM machines",&
"available/tuned for AMD machines (untested)",&
"available/tuned for INTEL machines (untested)",&
"available/tuned for SGI machines (untested)"),&
error=error)
CALL section_add_keyword(section,keyword,error=error)
CALL keyword_release(keyword,error=error)
CALL keyword_create(keyword, name="EXTENDED_FFT_LENGTHS",&
description="Use fft library specific values for the allows number of points in FFTs. "//&
"Use this to obtain, with certain fft libraries, "//&
"larger allowed grids, or grids that more precisely match a given cutoff. "//&
"IMPORTANT NOTE: in this case, the actual grids used in CP2K depends on the FFT library. "//&
"A change of FFT library must therefore be considered equivalent to a change of basis, "//&
"which implies a change of total energy. ",&
usage="EXTENDED_FFT_LENGTHS",&
default_l_val=.FALSE.,lone_keyword_l_val=.TRUE.,error=error)
CALL section_add_keyword(section,keyword,error=error)
CALL keyword_release(keyword,error=error)

2
src/lib/fft_lib.F
View file

@ -29,7 +29,7 @@ FUNCTION fft_library ( fftlib ) RESULT ( flib )
flib = -1
CASE ( "FFTSG" )
flib = 1
CASE ( "FFTW","FFTW2" )
CASE ( "FFTW2" )
flib = 2
CASE ( "FFTW3" )
flib = 3

5
src/lib/fftmkl_lib.F
View file

@ -17,6 +17,11 @@
!!
!!*****
!******************************************************************************
!
! This file is part of the mkl distribution and can be found in the
! corresponding include directory
! add this to the path to the -I flags of the CPP
!
#if defined ( __FFTMKL )
#include "mkl_dfti.f90"
#endif

3
src/lib/fftw3_lib.F
View file

@ -118,6 +118,9 @@ SUBROUTINE fftw33d ( fft_in_place, fsign, scale, n, zin, zout )
COMPLEX(KIND=dp), DIMENSION(*), INTENT(INOUT) :: zin
COMPLEX(KIND=dp), DIMENSION(*), INTENT(INOUT) :: zout
! This file is part of the fftw distribution and can be found in the
! corresponding include directory
! add this to the path to the -I flags of the CPP
#if defined ( __FFTW3 )
#include "fftw3.f"
#endif

1
tests/DFTB/regtest-nonscc/h2o-32_1.inp
View file

@ -123,7 +123,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROJECT H2O
RUN_TYPE MD
PRINT_LEVEL LOW

1
tests/DFTB/regtest-nonscc/h2o-32_2.inp
View file

@ -122,7 +122,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROJECT H2O
RUN_TYPE MD
PRINT_LEVEL LOW

1
tests/DFTB/regtest-nonscc/h2o-32_3.inp
View file

@ -124,7 +124,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROJECT H2O
RUN_TYPE MD
PRINT_LEVEL LOW

1
tests/DFTB/regtest-nonscc/h2o-32_4.inp
View file

@ -124,7 +124,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROJECT H2O
RUN_TYPE MD
PRINT_LEVEL LOW

1
tests/EP/32H2O.inp
View file

@ -135,7 +135,6 @@ H 8.687134 8.667252 2.448452
&END
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROJECT H2O
RUN_TYPE MD
PRINT_LEVEL LOW

1
tests/EP/3H2O-ep.inp
View file

@ -54,7 +54,6 @@
&END
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROJECT H2O
RUN_TYPE MD # DEBUG #
PRINT_LEVEL LOW

1
tests/EP/Ar-ep.inp
View file

@ -49,7 +49,6 @@
&END
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
RUN_TYPE ENERGY_FORCE # PINT # DEBUG #

1
tests/EP/Ar-sys.inp
View file

@ -40,7 +40,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
RUN_TYPE ENERGY_FORCE # PINT

1
tests/EP/Ar2.inp
View file

@ -51,7 +51,6 @@
&END
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
RUN_TYPE DEBUG # ENERGY_FORCE # MD #
project Ar2

1
tests/EP/H2O-sys.inp
View file

@ -39,7 +39,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROJECT sub_H2O
RUN_TYPE ENERGY_FORCE

1
tests/EP/subAr2.inp
View file

@ -40,7 +40,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
RUN_TYPE ENERGY_FORCE # PINT

1
tests/FE/regtest-1/Solv_alch_chng.inp
View file

@ -147,7 +147,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROJECT DDG_SOLVATION
RUN_TYPE MD
PRINT_LEVEL LOW

1
tests/FE/regtest-1/Solv_alch_chng_dist.inp
View file

@ -148,7 +148,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROJECT DDG_SOLVATION
RUN_TYPE MD
PRINT_LEVEL LOW

1
tests/FE/regtest-1/Solv_alch_chng_simpl.inp
View file

@ -117,7 +117,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROJECT DDG_SOLVATION
RUN_TYPE MD
PRINT_LEVEL LOW

1
tests/FE/regtest-2/Solv_alch_chng.inp
View file

@ -147,7 +147,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROJECT DDG_SOLVATION
RUN_TYPE MD
PRINT_LEVEL LOW

1
tests/FE/regtest-3/Solv_alch_chng.inp
View file

@ -219,7 +219,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROJECT DDG_SOLVATION
RUN_TYPE MD
PRINT_LEVEL LOW

1
tests/FE/regtest-3/Solv_alch_chng_res.inp
View file

@ -219,7 +219,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROJECT DDG_SOLVATION
RUN_TYPE MD
PRINT_LEVEL LOW

1
tests/Fist/C11H24.inp
View file

@ -28,7 +28,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL LOW
PROJECT undecane

1
tests/Fist/H2O-32_NPT.inp
View file

@ -157,7 +157,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT H2O
RUN_TYPE MD

1
tests/Fist/H2O-32_PME.inp
View file

@ -157,7 +157,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROJECT H2O
RUN_TYPE MD

1
tests/Fist/H2O-32_SPME.inp
View file

@ -157,7 +157,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT H2O
RUN_TYPE MD
&END GLOBAL

1
tests/Fist/H2O-32_ewald.inp
View file

@ -156,7 +156,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROJECT H2O
RUN_TYPE MD

1
tests/Fist/aala.inp
View file

@ -27,7 +27,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL LOW
PROJECT aala

1
tests/Fist/al2o3.inp
View file

@ -1305,7 +1305,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT al2o3
RUN_TYPE MD

1
tests/Fist/al2o3_rhombo.inp
View file

@ -65,7 +65,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PRINT_LEVEL MEDIUM
PROJECT al2o3_rhombo

1
tests/Fist/argon.inp
View file

@ -138,7 +138,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROJECT ar108
RUN_TYPE md

1
tests/Fist/argon_npt.inp
View file

@ -138,7 +138,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL LOW
PROJECT ar108

1
tests/Fist/butane.inp
View file

@ -28,7 +28,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT water512
RUN_TYPE debug

1
tests/Fist/deca_ala.inp
View file

@ -28,7 +28,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL LOW
PROJECT deca_ala

1
tests/Fist/ethene.inp
View file

@ -34,7 +34,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT ethene
RUN_TYPE md

1
tests/Fist/glyala_wat.inp
View file

@ -27,7 +27,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL LOW
PROJECT glyala_wat

1
tests/Fist/pot_input.inp
View file

@ -268,7 +268,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROJECT pot_bond
RUN_TYPE debug

1
tests/Fist/regtest-2/H2O-32_NPT.inp
View file

@ -157,7 +157,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT H2O
RUN_TYPE MD

1
tests/Fist/regtest-2/H2O-32_NPT_res_1.inp
View file

@ -157,7 +157,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT H2O
RUN_TYPE MD

1
tests/Fist/regtest-2/H2O-32_NPT_res_2.inp
View file

@ -157,7 +157,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT H2O
RUN_TYPE MD

1
tests/Fist/regtest-2/H2O-32_NPT_res_3.inp
View file

@ -157,7 +157,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT H2O
RUN_TYPE MD

1
tests/Fist/regtest-2/H2O-32_NPT_res_4.inp
View file

@ -157,7 +157,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT H2O
RUN_TYPE MD

1
tests/Fist/regtest-2/H2O-32_NPT_res_5.inp
View file

@ -157,7 +157,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT H2O
RUN_TYPE MD

1
tests/Fist/regtest-2/H2O-32_PME.inp
View file

@ -157,7 +157,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROJECT H2O
RUN_TYPE MD

1
tests/Fist/regtest-2/H2O-32_SPME.inp
View file

@ -157,7 +157,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT H2O
RUN_TYPE MD

1
tests/Fist/regtest-2/H2O-32_SPME_fixed.inp
View file

@ -157,7 +157,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT H2O
RUN_TYPE MD
&END GLOBAL

1
tests/Fist/regtest-2/H2O-32_SPME_fixed_mol.inp
View file

@ -157,7 +157,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT H2O
RUN_TYPE MD
&END GLOBAL

1
tests/Fist/regtest-2/H2O-32_SPME_res_1.inp
View file

@ -157,7 +157,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT H2O
RUN_TYPE MD

1
tests/Fist/regtest-2/H2O-32_SPME_res_2.inp
View file

@ -157,7 +157,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT H2O
RUN_TYPE MD

1
tests/Fist/regtest-2/H2O-32_SPME_res_3.inp
View file

@ -157,7 +157,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT H2O
RUN_TYPE MD

1
tests/Fist/regtest-2/H2O-32_SPME_res_4.inp
View file

@ -157,7 +157,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT H2O
RUN_TYPE MD

1
tests/Fist/regtest-2/H2O-32_ewald.inp
View file

@ -156,7 +156,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROJECT H2O
RUN_TYPE MD

1
tests/Fist/regtest-2/sod.inp
View file

@ -123,7 +123,6 @@
&END PRINT
&END FORCE_EVAL
&GLOBAL
FFT_LIB FFTW3
PROJECT sod
RUN_TYPE MD
PRINT_LEVEL HIGH

1
tests/Fist/regtest-2/sod2.inp
View file

@ -123,7 +123,6 @@
&END PRINT
&END FORCE_EVAL
&GLOBAL
FFT_LIB FFTW3
PROJECT sod
RUN_TYPE MD
PRINT_LEVEL HIGH

1
tests/Fist/regtest-2/water_IPBV.inp
View file

@ -62,7 +62,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT IPBV
RUN_TYPE MD

1
tests/Fist/regtest-2/water_IPBV_flex.inp
View file

@ -64,7 +64,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT IPBV
RUN_TYPE MD

1
tests/Fist/regtest-3/NaCl-H2O.inp
View file

@ -46,7 +46,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT MYMOL
RUN_TYPE MD

1
tests/Fist/regtest-3/NaCl.inp
View file

@ -53,7 +53,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT NaCl
RUN_TYPE MD

1
tests/Fist/regtest-3/al2o3-res.inp
View file

@ -1306,7 +1306,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT al2o3
RUN_TYPE MD

1
tests/Fist/regtest-3/al2o3.inp
View file

@ -1306,7 +1306,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT al2o3
RUN_TYPE MD

1
tests/Fist/regtest-3/cu_eam_1.inp
View file

@ -63,7 +63,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROJECT copper
RUN_TYPE md

1
tests/Fist/regtest-3/cu_eam_2.inp
View file

@ -63,7 +63,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROJECT copper
RUN_TYPE md

1
tests/Fist/regtest-3/nh3_4x6.inp
View file

@ -37,7 +37,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL LOW
PROJECT NH3

1
tests/Fist/regtest-3/nh3_4x6_npt.inp
View file

@ -37,7 +37,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL LOW
PROJECT NH3

1
tests/Fist/regtest-3/nh3_dist.inp
View file

@ -67,7 +67,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL LOW
PROJECT NH3

1
tests/Fist/regtest-3/nh3_dist_npt.inp
View file

@ -67,7 +67,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL LOW
PROJECT NH3

1
tests/Fist/regtest-3/silicon_cluster.inp
View file

@ -70,7 +70,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROJECT res_silica

1
tests/Fist/regtest-3/silicon_cluster_2.inp
View file

@ -70,7 +70,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROJECT res_silica

1
tests/Fist/regtest-3/silicon_cluster_3.inp
View file

@ -70,7 +70,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROJECT res_silica

1
tests/Fist/regtest-3/silicon_cluster_4.inp
View file

@ -70,7 +70,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROJECT res_silica

1
tests/Fist/regtest-3/silicon_cluster_5.inp
View file

@ -70,7 +70,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROJECT res_silica

1
tests/Fist/regtest-3/silicon_cluster_6.inp
View file

@ -73,7 +73,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROJECT res_silica

1
tests/Fist/regtest-4/H2O-32_SPME_fp.inp
View file

@ -157,7 +157,6 @@ H 3.3743079408139188E+01 -1.6316055340317995E-01 8.9023205078769010E+00
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT H2O
RUN_TYPE MD

1
tests/Fist/regtest-4/H2O-restraint.inp
View file

@ -50,7 +50,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT water_1
RUN_TYPE md
&END GLOBAL

1
tests/Fist/regtest-4/H2O-restraint_3x3.inp
View file

@ -35,7 +35,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT water_1
RUN_TYPE md
&END GLOBAL

1
tests/Fist/regtest-4/acn.inp
View file

@ -56,7 +56,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT ACN
RUN_TYPE md

1
tests/Fist/regtest-4/acn_respa.inp
View file

@ -83,7 +83,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT ACN
RUN_TYPE md

1
tests/Fist/regtest-4/cycbut.inp
View file

@ -58,7 +58,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL DEBUG
PROJECT mol

1
tests/Fist/regtest-4/cyhex.inp
View file

@ -36,7 +36,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL DEBUG
PROJECT mol

1
tests/Fist/regtest-4/ethene-ck-restraint.inp
View file

@ -55,7 +55,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT ethene
RUN_TYPE md
&END GLOBAL

1
tests/Fist/regtest-4/ethene-no-restraint.inp
View file

@ -55,7 +55,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT ethene
RUN_TYPE md
&END GLOBAL

1
tests/Fist/regtest-4/ethene-restraint.inp
View file

@ -55,7 +55,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT ethene
RUN_TYPE md
&END GLOBAL

1
tests/Fist/regtest-4/ethene-restraint2.inp
View file

@ -55,7 +55,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT ethene
RUN_TYPE md
&END GLOBAL

1
tests/Fist/regtest-4/ethene_colv0.inp
View file

@ -45,7 +45,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT ethene
RUN_TYPE md

1
tests/Fist/regtest-4/ethene_colv1.inp
View file

@ -45,7 +45,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT ethene
RUN_TYPE md

1
tests/Fist/regtest-4/ethene_colv1_npt.inp
View file

@ -45,7 +45,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT ethene
RUN_TYPE md

1
tests/Fist/regtest-4/ethene_colv2.inp
View file

@ -45,7 +45,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT ethene
RUN_TYPE md

1
tests/Fist/regtest-4/ethene_colv2_npt.inp
View file

@ -45,7 +45,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROJECT ethene
RUN_TYPE md

1
tests/Fist/regtest-4/gly_amber.inp
View file

@ -40,7 +40,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL DEBUG
PROJECT mol

1
tests/Fist/regtest-4/h2o2_amber.inp
View file

@ -40,7 +40,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL DEBUG
PROJECT mol

1
tests/Fist/regtest-4/loop.inp
View file

@ -34,7 +34,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL LOW
PROJECT LOOP

1
tests/Fist/regtest-4/mol_amber.inp
View file

@ -60,7 +60,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL DEBUG
PROJECT mol

1
tests/Fist/regtest-4/nh3-meta-1.inp
View file

@ -36,7 +36,6 @@
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROJECT NH3
RUN_TYPE md

1
tests/Fist/regtest-4/nh3-meta-2.inp
View file

@ -35,7 +35,6 @@
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROJECT NH3
RUN_TYPE md

1
tests/Fist/regtest-4/nh3-meta-ref.inp
View file

@ -36,7 +36,6 @@
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROJECT NH3-ref
RUN_TYPE md

1
tests/Fist/regtest-4/nh3-restraint-fixd-2.inp
View file

@ -37,7 +37,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL LOW
PROJECT NH3

1
tests/Fist/regtest-4/nh3-restraint-fixd.inp
View file

@ -37,7 +37,6 @@
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL LOW
PROJECT NH3

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