diff --git a/src/bibliography.F b/src/bibliography.F index 8118a45aa3..918b804809 100644 --- a/src/bibliography.F +++ b/src/bibliography.F @@ -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 diff --git a/src/environment.F b/src/environment.F index fdc76d282f..065b2040b2 100644 --- a/src/environment.F +++ b/src/environment.F @@ -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,& diff --git a/src/fft_tools.F b/src/fft_tools.F index 5f79ba6cca..8aba76f514 100644 --- a/src/fft_tools.F +++ b/src/fft_tools.F @@ -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 diff --git a/src/input_constants.F b/src/input_constants.F index e7c8518ea8..22576f9ec9 100644 --- a/src/input_constants.F +++ b/src/input_constants.F @@ -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 diff --git a/src/input_cp2k.F b/src/input_cp2k.F index f313eb86b2..e1cf603949 100644 --- a/src/input_cp2k.F +++ b/src/input_cp2k.F @@ -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) diff --git a/src/lib/fft_lib.F b/src/lib/fft_lib.F index d9c6115a1d..b89fb14295 100644 --- a/src/lib/fft_lib.F +++ b/src/lib/fft_lib.F @@ -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 diff --git a/src/lib/fftmkl_lib.F b/src/lib/fftmkl_lib.F index ea11371dff..26606fd9a4 100644 --- a/src/lib/fftmkl_lib.F +++ b/src/lib/fftmkl_lib.F @@ -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 diff --git a/src/lib/fftw3_lib.F b/src/lib/fftw3_lib.F index f12fd78523..0605ccff81 100644 --- a/src/lib/fftw3_lib.F +++ b/src/lib/fftw3_lib.F @@ -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 diff --git a/tests/DFTB/regtest-nonscc/h2o-32_1.inp b/tests/DFTB/regtest-nonscc/h2o-32_1.inp index 1c7bc7bf6b..b78db91d0f 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_1.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_1.inp @@ -123,7 +123,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD PRINT_LEVEL LOW diff --git a/tests/DFTB/regtest-nonscc/h2o-32_2.inp b/tests/DFTB/regtest-nonscc/h2o-32_2.inp index 5906ecd93b..0b1db6ff7d 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_2.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_2.inp @@ -122,7 +122,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD PRINT_LEVEL LOW diff --git a/tests/DFTB/regtest-nonscc/h2o-32_3.inp b/tests/DFTB/regtest-nonscc/h2o-32_3.inp index 4db9f4b12b..3a102b1cd9 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_3.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_3.inp @@ -124,7 +124,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD PRINT_LEVEL LOW diff --git a/tests/DFTB/regtest-nonscc/h2o-32_4.inp b/tests/DFTB/regtest-nonscc/h2o-32_4.inp index 80f8d0ddaa..fec46b5920 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_4.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_4.inp @@ -124,7 +124,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD PRINT_LEVEL LOW diff --git a/tests/EP/32H2O.inp b/tests/EP/32H2O.inp index 34c6b4201f..d422949180 100644 --- a/tests/EP/32H2O.inp +++ b/tests/EP/32H2O.inp @@ -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 diff --git a/tests/EP/3H2O-ep.inp b/tests/EP/3H2O-ep.inp index 38bfa0ac58..bad020a9ec 100644 --- a/tests/EP/3H2O-ep.inp +++ b/tests/EP/3H2O-ep.inp @@ -54,7 +54,6 @@ &END &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD # DEBUG # PRINT_LEVEL LOW diff --git a/tests/EP/Ar-ep.inp b/tests/EP/Ar-ep.inp index 23daf213a5..a8ce04f73e 100644 --- a/tests/EP/Ar-ep.inp +++ b/tests/EP/Ar-ep.inp @@ -49,7 +49,6 @@ &END &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM RUN_TYPE ENERGY_FORCE # PINT # DEBUG # diff --git a/tests/EP/Ar-sys.inp b/tests/EP/Ar-sys.inp index b1bf967cde..9aa000b2f8 100644 --- a/tests/EP/Ar-sys.inp +++ b/tests/EP/Ar-sys.inp @@ -40,7 +40,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM RUN_TYPE ENERGY_FORCE # PINT diff --git a/tests/EP/Ar2.inp b/tests/EP/Ar2.inp index b3aab917cd..6bdee88245 100644 --- a/tests/EP/Ar2.inp +++ b/tests/EP/Ar2.inp @@ -51,7 +51,6 @@ &END &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM RUN_TYPE DEBUG # ENERGY_FORCE # MD # project Ar2 diff --git a/tests/EP/H2O-sys.inp b/tests/EP/H2O-sys.inp index a45231019e..a853143b3f 100644 --- a/tests/EP/H2O-sys.inp +++ b/tests/EP/H2O-sys.inp @@ -39,7 +39,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT sub_H2O RUN_TYPE ENERGY_FORCE diff --git a/tests/EP/subAr2.inp b/tests/EP/subAr2.inp index f5cfbab959..8dd8a0e7e9 100644 --- a/tests/EP/subAr2.inp +++ b/tests/EP/subAr2.inp @@ -40,7 +40,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM RUN_TYPE ENERGY_FORCE # PINT diff --git a/tests/FE/regtest-1/Solv_alch_chng.inp b/tests/FE/regtest-1/Solv_alch_chng.inp index 1893b65c42..9ddcd45804 100644 --- a/tests/FE/regtest-1/Solv_alch_chng.inp +++ b/tests/FE/regtest-1/Solv_alch_chng.inp @@ -147,7 +147,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT DDG_SOLVATION RUN_TYPE MD PRINT_LEVEL LOW diff --git a/tests/FE/regtest-1/Solv_alch_chng_dist.inp b/tests/FE/regtest-1/Solv_alch_chng_dist.inp index 6ce560c5a6..6c58e8aeed 100644 --- a/tests/FE/regtest-1/Solv_alch_chng_dist.inp +++ b/tests/FE/regtest-1/Solv_alch_chng_dist.inp @@ -148,7 +148,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT DDG_SOLVATION RUN_TYPE MD PRINT_LEVEL LOW diff --git a/tests/FE/regtest-1/Solv_alch_chng_simpl.inp b/tests/FE/regtest-1/Solv_alch_chng_simpl.inp index d6a5a05af4..3da2596eba 100644 --- a/tests/FE/regtest-1/Solv_alch_chng_simpl.inp +++ b/tests/FE/regtest-1/Solv_alch_chng_simpl.inp @@ -117,7 +117,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT DDG_SOLVATION RUN_TYPE MD PRINT_LEVEL LOW diff --git a/tests/FE/regtest-2/Solv_alch_chng.inp b/tests/FE/regtest-2/Solv_alch_chng.inp index f9eb0d024b..837c1964a7 100644 --- a/tests/FE/regtest-2/Solv_alch_chng.inp +++ b/tests/FE/regtest-2/Solv_alch_chng.inp @@ -147,7 +147,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT DDG_SOLVATION RUN_TYPE MD PRINT_LEVEL LOW diff --git a/tests/FE/regtest-3/Solv_alch_chng.inp b/tests/FE/regtest-3/Solv_alch_chng.inp index c389398736..aaa7f9ca3a 100644 --- a/tests/FE/regtest-3/Solv_alch_chng.inp +++ b/tests/FE/regtest-3/Solv_alch_chng.inp @@ -219,7 +219,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT DDG_SOLVATION RUN_TYPE MD PRINT_LEVEL LOW diff --git a/tests/FE/regtest-3/Solv_alch_chng_res.inp b/tests/FE/regtest-3/Solv_alch_chng_res.inp index 876f448334..fa19f2eb46 100644 --- a/tests/FE/regtest-3/Solv_alch_chng_res.inp +++ b/tests/FE/regtest-3/Solv_alch_chng_res.inp @@ -219,7 +219,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT DDG_SOLVATION RUN_TYPE MD PRINT_LEVEL LOW diff --git a/tests/Fist/C11H24.inp b/tests/Fist/C11H24.inp index a5b216663d..8792f62771 100644 --- a/tests/Fist/C11H24.inp +++ b/tests/Fist/C11H24.inp @@ -28,7 +28,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT undecane diff --git a/tests/Fist/H2O-32_NPT.inp b/tests/Fist/H2O-32_NPT.inp index c555610ba1..b620c634ad 100644 --- a/tests/Fist/H2O-32_NPT.inp +++ b/tests/Fist/H2O-32_NPT.inp @@ -157,7 +157,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT H2O RUN_TYPE MD diff --git a/tests/Fist/H2O-32_PME.inp b/tests/Fist/H2O-32_PME.inp index 6c9cf24f99..a9b1fb75e4 100644 --- a/tests/Fist/H2O-32_PME.inp +++ b/tests/Fist/H2O-32_PME.inp @@ -157,7 +157,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/Fist/H2O-32_SPME.inp b/tests/Fist/H2O-32_SPME.inp index 27c9e1765a..974ddd13a1 100644 --- a/tests/Fist/H2O-32_SPME.inp +++ b/tests/Fist/H2O-32_SPME.inp @@ -157,7 +157,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT H2O RUN_TYPE MD &END GLOBAL diff --git a/tests/Fist/H2O-32_ewald.inp b/tests/Fist/H2O-32_ewald.inp index ed9fa83820..cb2da1e854 100644 --- a/tests/Fist/H2O-32_ewald.inp +++ b/tests/Fist/H2O-32_ewald.inp @@ -156,7 +156,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/Fist/aala.inp b/tests/Fist/aala.inp index 4e5b6fe786..42cd429582 100644 --- a/tests/Fist/aala.inp +++ b/tests/Fist/aala.inp @@ -27,7 +27,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT aala diff --git a/tests/Fist/al2o3.inp b/tests/Fist/al2o3.inp index b2ef4d42e3..17624f05a7 100644 --- a/tests/Fist/al2o3.inp +++ b/tests/Fist/al2o3.inp @@ -1305,7 +1305,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT al2o3 RUN_TYPE MD diff --git a/tests/Fist/al2o3_rhombo.inp b/tests/Fist/al2o3_rhombo.inp index 8b0e6d29cc..143ec5355a 100644 --- a/tests/Fist/al2o3_rhombo.inp +++ b/tests/Fist/al2o3_rhombo.inp @@ -65,7 +65,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PRINT_LEVEL MEDIUM PROJECT al2o3_rhombo diff --git a/tests/Fist/argon.inp b/tests/Fist/argon.inp index 265369098c..e6e7672fdf 100644 --- a/tests/Fist/argon.inp +++ b/tests/Fist/argon.inp @@ -138,7 +138,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT ar108 RUN_TYPE md diff --git a/tests/Fist/argon_npt.inp b/tests/Fist/argon_npt.inp index b4ec360149..9a8f76f7cc 100644 --- a/tests/Fist/argon_npt.inp +++ b/tests/Fist/argon_npt.inp @@ -138,7 +138,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT ar108 diff --git a/tests/Fist/butane.inp b/tests/Fist/butane.inp index 8fa13c2ccc..3c6c5ee50b 100644 --- a/tests/Fist/butane.inp +++ b/tests/Fist/butane.inp @@ -28,7 +28,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT water512 RUN_TYPE debug diff --git a/tests/Fist/deca_ala.inp b/tests/Fist/deca_ala.inp index c4ac1bd4aa..7a89f2a079 100644 --- a/tests/Fist/deca_ala.inp +++ b/tests/Fist/deca_ala.inp @@ -28,7 +28,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT deca_ala diff --git a/tests/Fist/ethene.inp b/tests/Fist/ethene.inp index 13f95fcc26..9cb45e9c97 100644 --- a/tests/Fist/ethene.inp +++ b/tests/Fist/ethene.inp @@ -34,7 +34,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT ethene RUN_TYPE md diff --git a/tests/Fist/glyala_wat.inp b/tests/Fist/glyala_wat.inp index d10b821002..fc34ffe778 100644 --- a/tests/Fist/glyala_wat.inp +++ b/tests/Fist/glyala_wat.inp @@ -27,7 +27,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT glyala_wat diff --git a/tests/Fist/pot_input.inp b/tests/Fist/pot_input.inp index 399c430e4d..7030a8f975 100644 --- a/tests/Fist/pot_input.inp +++ b/tests/Fist/pot_input.inp @@ -268,7 +268,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT pot_bond RUN_TYPE debug diff --git a/tests/Fist/regtest-2/H2O-32_NPT.inp b/tests/Fist/regtest-2/H2O-32_NPT.inp index 637df0ad55..8233f621ff 100644 --- a/tests/Fist/regtest-2/H2O-32_NPT.inp +++ b/tests/Fist/regtest-2/H2O-32_NPT.inp @@ -157,7 +157,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT H2O RUN_TYPE MD diff --git a/tests/Fist/regtest-2/H2O-32_NPT_res_1.inp b/tests/Fist/regtest-2/H2O-32_NPT_res_1.inp index c36bb97995..83f4406639 100644 --- a/tests/Fist/regtest-2/H2O-32_NPT_res_1.inp +++ b/tests/Fist/regtest-2/H2O-32_NPT_res_1.inp @@ -157,7 +157,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT H2O RUN_TYPE MD diff --git a/tests/Fist/regtest-2/H2O-32_NPT_res_2.inp b/tests/Fist/regtest-2/H2O-32_NPT_res_2.inp index b48e5db620..3bb49a8ce0 100644 --- a/tests/Fist/regtest-2/H2O-32_NPT_res_2.inp +++ b/tests/Fist/regtest-2/H2O-32_NPT_res_2.inp @@ -157,7 +157,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT H2O RUN_TYPE MD diff --git a/tests/Fist/regtest-2/H2O-32_NPT_res_3.inp b/tests/Fist/regtest-2/H2O-32_NPT_res_3.inp index 6c2df06b55..0eb4785fe1 100644 --- a/tests/Fist/regtest-2/H2O-32_NPT_res_3.inp +++ b/tests/Fist/regtest-2/H2O-32_NPT_res_3.inp @@ -157,7 +157,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT H2O RUN_TYPE MD diff --git a/tests/Fist/regtest-2/H2O-32_NPT_res_4.inp b/tests/Fist/regtest-2/H2O-32_NPT_res_4.inp index 5e17dc7ad7..d50eda5f7d 100644 --- a/tests/Fist/regtest-2/H2O-32_NPT_res_4.inp +++ b/tests/Fist/regtest-2/H2O-32_NPT_res_4.inp @@ -157,7 +157,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT H2O RUN_TYPE MD diff --git a/tests/Fist/regtest-2/H2O-32_NPT_res_5.inp b/tests/Fist/regtest-2/H2O-32_NPT_res_5.inp index 7ca5d12ec3..d1410c46e5 100644 --- a/tests/Fist/regtest-2/H2O-32_NPT_res_5.inp +++ b/tests/Fist/regtest-2/H2O-32_NPT_res_5.inp @@ -157,7 +157,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT H2O RUN_TYPE MD diff --git a/tests/Fist/regtest-2/H2O-32_PME.inp b/tests/Fist/regtest-2/H2O-32_PME.inp index 1270172d00..d183758453 100644 --- a/tests/Fist/regtest-2/H2O-32_PME.inp +++ b/tests/Fist/regtest-2/H2O-32_PME.inp @@ -157,7 +157,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/Fist/regtest-2/H2O-32_SPME.inp b/tests/Fist/regtest-2/H2O-32_SPME.inp index e521afe28a..847d4d7a91 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME.inp @@ -157,7 +157,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT H2O RUN_TYPE MD diff --git a/tests/Fist/regtest-2/H2O-32_SPME_fixed.inp b/tests/Fist/regtest-2/H2O-32_SPME_fixed.inp index dd3b79b4bc..bf2bec4600 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_fixed.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_fixed.inp @@ -157,7 +157,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT H2O RUN_TYPE MD &END GLOBAL diff --git a/tests/Fist/regtest-2/H2O-32_SPME_fixed_mol.inp b/tests/Fist/regtest-2/H2O-32_SPME_fixed_mol.inp index 5d2297da59..39957b95b3 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_fixed_mol.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_fixed_mol.inp @@ -157,7 +157,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT H2O RUN_TYPE MD &END GLOBAL diff --git a/tests/Fist/regtest-2/H2O-32_SPME_res_1.inp b/tests/Fist/regtest-2/H2O-32_SPME_res_1.inp index 77622a3f62..bc52eecd55 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_res_1.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_res_1.inp @@ -157,7 +157,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT H2O RUN_TYPE MD diff --git a/tests/Fist/regtest-2/H2O-32_SPME_res_2.inp b/tests/Fist/regtest-2/H2O-32_SPME_res_2.inp index 4af8eab7dd..3dca631640 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_res_2.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_res_2.inp @@ -157,7 +157,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT H2O RUN_TYPE MD diff --git a/tests/Fist/regtest-2/H2O-32_SPME_res_3.inp b/tests/Fist/regtest-2/H2O-32_SPME_res_3.inp index 8ccd0b46e8..7ef3ebf137 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_res_3.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_res_3.inp @@ -157,7 +157,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT H2O RUN_TYPE MD diff --git a/tests/Fist/regtest-2/H2O-32_SPME_res_4.inp b/tests/Fist/regtest-2/H2O-32_SPME_res_4.inp index ee797f3e2d..667569c392 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_res_4.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_res_4.inp @@ -157,7 +157,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT H2O RUN_TYPE MD diff --git a/tests/Fist/regtest-2/H2O-32_ewald.inp b/tests/Fist/regtest-2/H2O-32_ewald.inp index c2533b6b42..cd61360884 100644 --- a/tests/Fist/regtest-2/H2O-32_ewald.inp +++ b/tests/Fist/regtest-2/H2O-32_ewald.inp @@ -156,7 +156,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/Fist/regtest-2/sod.inp b/tests/Fist/regtest-2/sod.inp index 94c332feb1..1479fd8ac6 100644 --- a/tests/Fist/regtest-2/sod.inp +++ b/tests/Fist/regtest-2/sod.inp @@ -123,7 +123,6 @@ &END PRINT &END FORCE_EVAL &GLOBAL - FFT_LIB FFTW3 PROJECT sod RUN_TYPE MD PRINT_LEVEL HIGH diff --git a/tests/Fist/regtest-2/sod2.inp b/tests/Fist/regtest-2/sod2.inp index 040d07c427..942bf70845 100644 --- a/tests/Fist/regtest-2/sod2.inp +++ b/tests/Fist/regtest-2/sod2.inp @@ -123,7 +123,6 @@ &END PRINT &END FORCE_EVAL &GLOBAL - FFT_LIB FFTW3 PROJECT sod RUN_TYPE MD PRINT_LEVEL HIGH diff --git a/tests/Fist/regtest-2/water_IPBV.inp b/tests/Fist/regtest-2/water_IPBV.inp index 18bdea9d9a..81c697f76c 100644 --- a/tests/Fist/regtest-2/water_IPBV.inp +++ b/tests/Fist/regtest-2/water_IPBV.inp @@ -62,7 +62,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT IPBV RUN_TYPE MD diff --git a/tests/Fist/regtest-2/water_IPBV_flex.inp b/tests/Fist/regtest-2/water_IPBV_flex.inp index b162cb2d4d..f4b9619760 100644 --- a/tests/Fist/regtest-2/water_IPBV_flex.inp +++ b/tests/Fist/regtest-2/water_IPBV_flex.inp @@ -64,7 +64,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT IPBV RUN_TYPE MD diff --git a/tests/Fist/regtest-3/NaCl-H2O.inp b/tests/Fist/regtest-3/NaCl-H2O.inp index f261e36054..3372d2f79a 100644 --- a/tests/Fist/regtest-3/NaCl-H2O.inp +++ b/tests/Fist/regtest-3/NaCl-H2O.inp @@ -46,7 +46,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT MYMOL RUN_TYPE MD diff --git a/tests/Fist/regtest-3/NaCl.inp b/tests/Fist/regtest-3/NaCl.inp index b2987a0a1e..74baf82162 100644 --- a/tests/Fist/regtest-3/NaCl.inp +++ b/tests/Fist/regtest-3/NaCl.inp @@ -53,7 +53,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT NaCl RUN_TYPE MD diff --git a/tests/Fist/regtest-3/al2o3-res.inp b/tests/Fist/regtest-3/al2o3-res.inp index 508116bf74..fdc33ca6b5 100644 --- a/tests/Fist/regtest-3/al2o3-res.inp +++ b/tests/Fist/regtest-3/al2o3-res.inp @@ -1306,7 +1306,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT al2o3 RUN_TYPE MD diff --git a/tests/Fist/regtest-3/al2o3.inp b/tests/Fist/regtest-3/al2o3.inp index 38b211edd8..19f2d9e52f 100644 --- a/tests/Fist/regtest-3/al2o3.inp +++ b/tests/Fist/regtest-3/al2o3.inp @@ -1306,7 +1306,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT al2o3 RUN_TYPE MD diff --git a/tests/Fist/regtest-3/cu_eam_1.inp b/tests/Fist/regtest-3/cu_eam_1.inp index 0fd5621d74..e5a294d78d 100644 --- a/tests/Fist/regtest-3/cu_eam_1.inp +++ b/tests/Fist/regtest-3/cu_eam_1.inp @@ -63,7 +63,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT copper RUN_TYPE md diff --git a/tests/Fist/regtest-3/cu_eam_2.inp b/tests/Fist/regtest-3/cu_eam_2.inp index 02d013cc19..037bd40f3b 100644 --- a/tests/Fist/regtest-3/cu_eam_2.inp +++ b/tests/Fist/regtest-3/cu_eam_2.inp @@ -63,7 +63,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT copper RUN_TYPE md diff --git a/tests/Fist/regtest-3/nh3_4x6.inp b/tests/Fist/regtest-3/nh3_4x6.inp index 3bb2a070d4..12836ce72b 100644 --- a/tests/Fist/regtest-3/nh3_4x6.inp +++ b/tests/Fist/regtest-3/nh3_4x6.inp @@ -37,7 +37,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT NH3 diff --git a/tests/Fist/regtest-3/nh3_4x6_npt.inp b/tests/Fist/regtest-3/nh3_4x6_npt.inp index 6b9a77341b..a5a78d6929 100644 --- a/tests/Fist/regtest-3/nh3_4x6_npt.inp +++ b/tests/Fist/regtest-3/nh3_4x6_npt.inp @@ -37,7 +37,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT NH3 diff --git a/tests/Fist/regtest-3/nh3_dist.inp b/tests/Fist/regtest-3/nh3_dist.inp index ea954e1f15..5a0dc4af43 100644 --- a/tests/Fist/regtest-3/nh3_dist.inp +++ b/tests/Fist/regtest-3/nh3_dist.inp @@ -67,7 +67,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT NH3 diff --git a/tests/Fist/regtest-3/nh3_dist_npt.inp b/tests/Fist/regtest-3/nh3_dist_npt.inp index fc6ff7276a..9a976eec7d 100644 --- a/tests/Fist/regtest-3/nh3_dist_npt.inp +++ b/tests/Fist/regtest-3/nh3_dist_npt.inp @@ -67,7 +67,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT NH3 diff --git a/tests/Fist/regtest-3/silicon_cluster.inp b/tests/Fist/regtest-3/silicon_cluster.inp index 26c07921e1..582d4bdb64 100644 --- a/tests/Fist/regtest-3/silicon_cluster.inp +++ b/tests/Fist/regtest-3/silicon_cluster.inp @@ -70,7 +70,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT res_silica diff --git a/tests/Fist/regtest-3/silicon_cluster_2.inp b/tests/Fist/regtest-3/silicon_cluster_2.inp index 4b1515ace7..3403c23808 100644 --- a/tests/Fist/regtest-3/silicon_cluster_2.inp +++ b/tests/Fist/regtest-3/silicon_cluster_2.inp @@ -70,7 +70,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT res_silica diff --git a/tests/Fist/regtest-3/silicon_cluster_3.inp b/tests/Fist/regtest-3/silicon_cluster_3.inp index 26fdddd6fe..b1b9c3abf1 100644 --- a/tests/Fist/regtest-3/silicon_cluster_3.inp +++ b/tests/Fist/regtest-3/silicon_cluster_3.inp @@ -70,7 +70,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT res_silica diff --git a/tests/Fist/regtest-3/silicon_cluster_4.inp b/tests/Fist/regtest-3/silicon_cluster_4.inp index 9df036fef8..dfe0faeadb 100644 --- a/tests/Fist/regtest-3/silicon_cluster_4.inp +++ b/tests/Fist/regtest-3/silicon_cluster_4.inp @@ -70,7 +70,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT res_silica diff --git a/tests/Fist/regtest-3/silicon_cluster_5.inp b/tests/Fist/regtest-3/silicon_cluster_5.inp index 557b3e71ed..fbd06e106a 100644 --- a/tests/Fist/regtest-3/silicon_cluster_5.inp +++ b/tests/Fist/regtest-3/silicon_cluster_5.inp @@ -70,7 +70,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT res_silica diff --git a/tests/Fist/regtest-3/silicon_cluster_6.inp b/tests/Fist/regtest-3/silicon_cluster_6.inp index 72cb41fadb..575490466c 100644 --- a/tests/Fist/regtest-3/silicon_cluster_6.inp +++ b/tests/Fist/regtest-3/silicon_cluster_6.inp @@ -73,7 +73,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT res_silica diff --git a/tests/Fist/regtest-4/H2O-32_SPME_fp.inp b/tests/Fist/regtest-4/H2O-32_SPME_fp.inp index 088d0a4983..b41eb070d9 100644 --- a/tests/Fist/regtest-4/H2O-32_SPME_fp.inp +++ b/tests/Fist/regtest-4/H2O-32_SPME_fp.inp @@ -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 diff --git a/tests/Fist/regtest-4/H2O-restraint.inp b/tests/Fist/regtest-4/H2O-restraint.inp index bf12a884ec..ec018c7c24 100644 --- a/tests/Fist/regtest-4/H2O-restraint.inp +++ b/tests/Fist/regtest-4/H2O-restraint.inp @@ -50,7 +50,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT water_1 RUN_TYPE md &END GLOBAL diff --git a/tests/Fist/regtest-4/H2O-restraint_3x3.inp b/tests/Fist/regtest-4/H2O-restraint_3x3.inp index a69191f6b2..a2d6245acd 100644 --- a/tests/Fist/regtest-4/H2O-restraint_3x3.inp +++ b/tests/Fist/regtest-4/H2O-restraint_3x3.inp @@ -35,7 +35,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT water_1 RUN_TYPE md &END GLOBAL diff --git a/tests/Fist/regtest-4/acn.inp b/tests/Fist/regtest-4/acn.inp index cf15080aac..efd54b9880 100644 --- a/tests/Fist/regtest-4/acn.inp +++ b/tests/Fist/regtest-4/acn.inp @@ -56,7 +56,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT ACN RUN_TYPE md diff --git a/tests/Fist/regtest-4/acn_respa.inp b/tests/Fist/regtest-4/acn_respa.inp index e5816b3273..1b12f2af58 100644 --- a/tests/Fist/regtest-4/acn_respa.inp +++ b/tests/Fist/regtest-4/acn_respa.inp @@ -83,7 +83,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT ACN RUN_TYPE md diff --git a/tests/Fist/regtest-4/cycbut.inp b/tests/Fist/regtest-4/cycbut.inp index 3b89e93658..73a2ad21a4 100644 --- a/tests/Fist/regtest-4/cycbut.inp +++ b/tests/Fist/regtest-4/cycbut.inp @@ -58,7 +58,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL DEBUG PROJECT mol diff --git a/tests/Fist/regtest-4/cyhex.inp b/tests/Fist/regtest-4/cyhex.inp index 786261b57d..b8b2ab5b56 100644 --- a/tests/Fist/regtest-4/cyhex.inp +++ b/tests/Fist/regtest-4/cyhex.inp @@ -36,7 +36,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL DEBUG PROJECT mol diff --git a/tests/Fist/regtest-4/ethene-ck-restraint.inp b/tests/Fist/regtest-4/ethene-ck-restraint.inp index 7025701489..edcd888f49 100644 --- a/tests/Fist/regtest-4/ethene-ck-restraint.inp +++ b/tests/Fist/regtest-4/ethene-ck-restraint.inp @@ -55,7 +55,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT ethene RUN_TYPE md &END GLOBAL diff --git a/tests/Fist/regtest-4/ethene-no-restraint.inp b/tests/Fist/regtest-4/ethene-no-restraint.inp index cf4d0dada7..34709d9fbc 100644 --- a/tests/Fist/regtest-4/ethene-no-restraint.inp +++ b/tests/Fist/regtest-4/ethene-no-restraint.inp @@ -55,7 +55,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT ethene RUN_TYPE md &END GLOBAL diff --git a/tests/Fist/regtest-4/ethene-restraint.inp b/tests/Fist/regtest-4/ethene-restraint.inp index cd4a438528..ddc689deba 100644 --- a/tests/Fist/regtest-4/ethene-restraint.inp +++ b/tests/Fist/regtest-4/ethene-restraint.inp @@ -55,7 +55,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT ethene RUN_TYPE md &END GLOBAL diff --git a/tests/Fist/regtest-4/ethene-restraint2.inp b/tests/Fist/regtest-4/ethene-restraint2.inp index 36ff911aa9..739023026a 100644 --- a/tests/Fist/regtest-4/ethene-restraint2.inp +++ b/tests/Fist/regtest-4/ethene-restraint2.inp @@ -55,7 +55,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT ethene RUN_TYPE md &END GLOBAL diff --git a/tests/Fist/regtest-4/ethene_colv0.inp b/tests/Fist/regtest-4/ethene_colv0.inp index 7157a2a54d..699bb1f8d5 100644 --- a/tests/Fist/regtest-4/ethene_colv0.inp +++ b/tests/Fist/regtest-4/ethene_colv0.inp @@ -45,7 +45,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT ethene RUN_TYPE md diff --git a/tests/Fist/regtest-4/ethene_colv1.inp b/tests/Fist/regtest-4/ethene_colv1.inp index 22b5238e7c..64923d9eb6 100644 --- a/tests/Fist/regtest-4/ethene_colv1.inp +++ b/tests/Fist/regtest-4/ethene_colv1.inp @@ -45,7 +45,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT ethene RUN_TYPE md diff --git a/tests/Fist/regtest-4/ethene_colv1_npt.inp b/tests/Fist/regtest-4/ethene_colv1_npt.inp index cc3b1eceea..abddca4997 100644 --- a/tests/Fist/regtest-4/ethene_colv1_npt.inp +++ b/tests/Fist/regtest-4/ethene_colv1_npt.inp @@ -45,7 +45,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT ethene RUN_TYPE md diff --git a/tests/Fist/regtest-4/ethene_colv2.inp b/tests/Fist/regtest-4/ethene_colv2.inp index 1f2e6ba02f..3fc8ca9734 100644 --- a/tests/Fist/regtest-4/ethene_colv2.inp +++ b/tests/Fist/regtest-4/ethene_colv2.inp @@ -45,7 +45,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT ethene RUN_TYPE md diff --git a/tests/Fist/regtest-4/ethene_colv2_npt.inp b/tests/Fist/regtest-4/ethene_colv2_npt.inp index a9b3d5f838..3a15ce225e 100644 --- a/tests/Fist/regtest-4/ethene_colv2_npt.inp +++ b/tests/Fist/regtest-4/ethene_colv2_npt.inp @@ -45,7 +45,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT ethene RUN_TYPE md diff --git a/tests/Fist/regtest-4/gly_amber.inp b/tests/Fist/regtest-4/gly_amber.inp index 769864750a..42c2aafbe1 100644 --- a/tests/Fist/regtest-4/gly_amber.inp +++ b/tests/Fist/regtest-4/gly_amber.inp @@ -40,7 +40,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL DEBUG PROJECT mol diff --git a/tests/Fist/regtest-4/h2o2_amber.inp b/tests/Fist/regtest-4/h2o2_amber.inp index cfe5390389..0ffe79769f 100644 --- a/tests/Fist/regtest-4/h2o2_amber.inp +++ b/tests/Fist/regtest-4/h2o2_amber.inp @@ -40,7 +40,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL DEBUG PROJECT mol diff --git a/tests/Fist/regtest-4/loop.inp b/tests/Fist/regtest-4/loop.inp index 74f8095ecc..bbbe1be94a 100644 --- a/tests/Fist/regtest-4/loop.inp +++ b/tests/Fist/regtest-4/loop.inp @@ -34,7 +34,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT LOOP diff --git a/tests/Fist/regtest-4/mol_amber.inp b/tests/Fist/regtest-4/mol_amber.inp index f4d3d27d3d..2924a54be1 100644 --- a/tests/Fist/regtest-4/mol_amber.inp +++ b/tests/Fist/regtest-4/mol_amber.inp @@ -60,7 +60,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL DEBUG PROJECT mol diff --git a/tests/Fist/regtest-4/nh3-meta-1.inp b/tests/Fist/regtest-4/nh3-meta-1.inp index 9948120632..79ce8383bb 100644 --- a/tests/Fist/regtest-4/nh3-meta-1.inp +++ b/tests/Fist/regtest-4/nh3-meta-1.inp @@ -36,7 +36,6 @@ &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT NH3 RUN_TYPE md diff --git a/tests/Fist/regtest-4/nh3-meta-2.inp b/tests/Fist/regtest-4/nh3-meta-2.inp index 47f18877b1..620eaa8bd0 100644 --- a/tests/Fist/regtest-4/nh3-meta-2.inp +++ b/tests/Fist/regtest-4/nh3-meta-2.inp @@ -35,7 +35,6 @@ &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT NH3 RUN_TYPE md diff --git a/tests/Fist/regtest-4/nh3-meta-ref.inp b/tests/Fist/regtest-4/nh3-meta-ref.inp index 53e1f82dcb..86b84420bd 100644 --- a/tests/Fist/regtest-4/nh3-meta-ref.inp +++ b/tests/Fist/regtest-4/nh3-meta-ref.inp @@ -36,7 +36,6 @@ &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT NH3-ref RUN_TYPE md diff --git a/tests/Fist/regtest-4/nh3-restraint-fixd-2.inp b/tests/Fist/regtest-4/nh3-restraint-fixd-2.inp index 4137f12562..eefcf7e5ea 100644 --- a/tests/Fist/regtest-4/nh3-restraint-fixd-2.inp +++ b/tests/Fist/regtest-4/nh3-restraint-fixd-2.inp @@ -37,7 +37,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT NH3 diff --git a/tests/Fist/regtest-4/nh3-restraint-fixd.inp b/tests/Fist/regtest-4/nh3-restraint-fixd.inp index 92e4ba83de..2faf6f5f3d 100644 --- a/tests/Fist/regtest-4/nh3-restraint-fixd.inp +++ b/tests/Fist/regtest-4/nh3-restraint-fixd.inp @@ -37,7 +37,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT NH3 diff --git a/tests/Fist/regtest-4/nh3-restraint4x6.inp b/tests/Fist/regtest-4/nh3-restraint4x6.inp index 3a70295a36..3d99eb6e1c 100644 --- a/tests/Fist/regtest-4/nh3-restraint4x6.inp +++ b/tests/Fist/regtest-4/nh3-restraint4x6.inp @@ -37,7 +37,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT NH3 diff --git a/tests/Fist/regtest-4/nh3_wat-restraint-fixd-3.inp b/tests/Fist/regtest-4/nh3_wat-restraint-fixd-3.inp index 2e41ef2dca..9bae9c38b8 100644 --- a/tests/Fist/regtest-4/nh3_wat-restraint-fixd-3.inp +++ b/tests/Fist/regtest-4/nh3_wat-restraint-fixd-3.inp @@ -45,7 +45,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL HIGH PROJECT NH3 diff --git a/tests/Fist/regtest-4/nh3_wat-restraint-fixd-4.inp b/tests/Fist/regtest-4/nh3_wat-restraint-fixd-4.inp index d3365c03f0..a3e8fa6fab 100644 --- a/tests/Fist/regtest-4/nh3_wat-restraint-fixd-4.inp +++ b/tests/Fist/regtest-4/nh3_wat-restraint-fixd-4.inp @@ -45,7 +45,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL HIGH PROJECT NH3 diff --git a/tests/Fist/regtest-4/pentadiene.inp b/tests/Fist/regtest-4/pentadiene.inp index 6d4dc6fcef..9dd3786bd8 100644 --- a/tests/Fist/regtest-4/pentadiene.inp +++ b/tests/Fist/regtest-4/pentadiene.inp @@ -36,7 +36,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL DEBUG PROJECT mol diff --git a/tests/Fist/regtest-5/H2O-constr_1_ext.inp b/tests/Fist/regtest-5/H2O-constr_1_ext.inp index 1e3bfb5c83..ac59df3ea8 100644 --- a/tests/Fist/regtest-5/H2O-constr_1_ext.inp +++ b/tests/Fist/regtest-5/H2O-constr_1_ext.inp @@ -50,7 +50,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT water_1 RUN_TYPE md &END GLOBAL diff --git a/tests/Fist/regtest-5/H2O-fixd-rest-2.inp b/tests/Fist/regtest-5/H2O-fixd-rest-2.inp index 6b6aa03409..e4cffdb368 100644 --- a/tests/Fist/regtest-5/H2O-fixd-rest-2.inp +++ b/tests/Fist/regtest-5/H2O-fixd-rest-2.inp @@ -35,7 +35,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT water_1 RUN_TYPE md &END GLOBAL diff --git a/tests/Fist/regtest-5/H2O-fixd-rest.inp b/tests/Fist/regtest-5/H2O-fixd-rest.inp index 94ccb074ed..46016d2540 100644 --- a/tests/Fist/regtest-5/H2O-fixd-rest.inp +++ b/tests/Fist/regtest-5/H2O-fixd-rest.inp @@ -35,7 +35,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT water_1 RUN_TYPE md &END GLOBAL diff --git a/tests/Fist/regtest-5/H2O-restraint_1.inp b/tests/Fist/regtest-5/H2O-restraint_1.inp index d363372b52..55491ea337 100644 --- a/tests/Fist/regtest-5/H2O-restraint_1.inp +++ b/tests/Fist/regtest-5/H2O-restraint_1.inp @@ -50,7 +50,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT water_1 RUN_TYPE md &END GLOBAL diff --git a/tests/Fist/regtest-5/H2O-restraint_1_ext.inp b/tests/Fist/regtest-5/H2O-restraint_1_ext.inp index 92efc51a98..9a63c69947 100644 --- a/tests/Fist/regtest-5/H2O-restraint_1_ext.inp +++ b/tests/Fist/regtest-5/H2O-restraint_1_ext.inp @@ -50,7 +50,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT water_1 RUN_TYPE md &END GLOBAL diff --git a/tests/Fist/regtest-5/H2O-restraint_2.inp b/tests/Fist/regtest-5/H2O-restraint_2.inp index 0c14825e40..1f76698702 100644 --- a/tests/Fist/regtest-5/H2O-restraint_2.inp +++ b/tests/Fist/regtest-5/H2O-restraint_2.inp @@ -50,7 +50,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT water_1 RUN_TYPE md &END GLOBAL diff --git a/tests/Fist/regtest-5/H2OFe-5_75-2.inp b/tests/Fist/regtest-5/H2OFe-5_75-2.inp index 77b2f22342..42e57f6524 100644 --- a/tests/Fist/regtest-5/H2OFe-5_75-2.inp +++ b/tests/Fist/regtest-5/H2OFe-5_75-2.inp @@ -1003,7 +1003,6 @@ &END FORCE_EVAL &GLOBAL WALLTIME 170000 - FFTLIB FFTSG PROJECT H2OFe-5_75 RUN_TYPE ENERGY_FORCE &END GLOBAL diff --git a/tests/Fist/regtest-5/H2OFe-5_75-3.inp b/tests/Fist/regtest-5/H2OFe-5_75-3.inp index 85fca651f3..72cf2d399e 100644 --- a/tests/Fist/regtest-5/H2OFe-5_75-3.inp +++ b/tests/Fist/regtest-5/H2OFe-5_75-3.inp @@ -2564,7 +2564,6 @@ &END FORCE_EVAL &GLOBAL WALLTIME 170000 - FFTLIB FFTSG PROJECT H2OFe-5_75-3 RUN_TYPE MD &END GLOBAL diff --git a/tests/Fist/regtest-5/H2OFe-5_75-4.inp b/tests/Fist/regtest-5/H2OFe-5_75-4.inp index 8bfbe41c80..d0b218ddbc 100644 --- a/tests/Fist/regtest-5/H2OFe-5_75-4.inp +++ b/tests/Fist/regtest-5/H2OFe-5_75-4.inp @@ -2565,7 +2565,6 @@ &END FORCE_EVAL &GLOBAL WALLTIME 170000 - FFTLIB FFTSG PROJECT H2OFe-5_75-4 RUN_TYPE MD &END GLOBAL diff --git a/tests/Fist/regtest-5/H2OFe-5_75-5.inp b/tests/Fist/regtest-5/H2OFe-5_75-5.inp index 497e723766..8ac63274a7 100644 --- a/tests/Fist/regtest-5/H2OFe-5_75-5.inp +++ b/tests/Fist/regtest-5/H2OFe-5_75-5.inp @@ -2569,7 +2569,6 @@ &END FORCE_EVAL &GLOBAL WALLTIME 170000 - FFTLIB FFTSG PROJECT H2OFe-5_75-4 RUN_TYPE MD &END GLOBAL diff --git a/tests/Fist/regtest-5/H2OFe-5_75-6.inp b/tests/Fist/regtest-5/H2OFe-5_75-6.inp index 7fca2f6f07..f78af78996 100644 --- a/tests/Fist/regtest-5/H2OFe-5_75-6.inp +++ b/tests/Fist/regtest-5/H2OFe-5_75-6.inp @@ -2569,7 +2569,6 @@ &END FORCE_EVAL &GLOBAL WALLTIME 170000 - FFTLIB FFTSG PROJECT H2OFe-5_75-4 RUN_TYPE MD &END GLOBAL diff --git a/tests/Fist/regtest-5/H2OFe-5_75-7.inp b/tests/Fist/regtest-5/H2OFe-5_75-7.inp index 9283add5bf..21ce0a3e17 100644 --- a/tests/Fist/regtest-5/H2OFe-5_75-7.inp +++ b/tests/Fist/regtest-5/H2OFe-5_75-7.inp @@ -2599,7 +2599,6 @@ &END FORCE_EVAL &GLOBAL WALLTIME 170000 - FFTLIB FFTSG PROJECT H2OFe-5_75-4 RUN_TYPE MD &END GLOBAL diff --git a/tests/Fist/regtest-5/H2OFe-5_75.inp b/tests/Fist/regtest-5/H2OFe-5_75.inp index 355765340f..52e4b44ac6 100644 --- a/tests/Fist/regtest-5/H2OFe-5_75.inp +++ b/tests/Fist/regtest-5/H2OFe-5_75.inp @@ -999,7 +999,6 @@ &END FORCE_EVAL &GLOBAL WALLTIME 170000 - FFTLIB FFTSG PROJECT H2OFe-5_75 RUN_TYPE MD &END GLOBAL diff --git a/tests/Fist/regtest-5/JAC.inp b/tests/Fist/regtest-5/JAC.inp index e8383916ea..5eb241ed1c 100644 --- a/tests/Fist/regtest-5/JAC.inp +++ b/tests/Fist/regtest-5/JAC.inp @@ -33,7 +33,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT dhfr RUN_TYPE md diff --git a/tests/Fist/regtest-5/JAC_gen.inp b/tests/Fist/regtest-5/JAC_gen.inp index 06b126df45..cca29bfaac 100644 --- a/tests/Fist/regtest-5/JAC_gen.inp +++ b/tests/Fist/regtest-5/JAC_gen.inp @@ -36,7 +36,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT dhfr RUN_TYPE md diff --git a/tests/Fist/regtest-5/JAC_us.inp b/tests/Fist/regtest-5/JAC_us.inp index eb3d872924..7f3c77dc0d 100644 --- a/tests/Fist/regtest-5/JAC_us.inp +++ b/tests/Fist/regtest-5/JAC_us.inp @@ -34,7 +34,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT dhfr RUN_TYPE md diff --git a/tests/Fist/regtest-5/acn-2.inp b/tests/Fist/regtest-5/acn-2.inp index f5018e03cf..dcf5f96f23 100644 --- a/tests/Fist/regtest-5/acn-2.inp +++ b/tests/Fist/regtest-5/acn-2.inp @@ -60,7 +60,6 @@ &END PRINT &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT ACN RUN_TYPE ENERGY_FORCE diff --git a/tests/Fist/regtest-5/acn-3.inp b/tests/Fist/regtest-5/acn-3.inp index b112db416c..efdf5733f6 100644 --- a/tests/Fist/regtest-5/acn-3.inp +++ b/tests/Fist/regtest-5/acn-3.inp @@ -60,7 +60,6 @@ &END PRINT &END FORCE_EVAL &GLOBAL - FFTLIB FFTW ECHO_INPUT .TRUE. PROJECT ACN RUN_TYPE ENERGY_FORCE diff --git a/tests/Fist/regtest-5/arginine.inp b/tests/Fist/regtest-5/arginine.inp index eafaa1b6a3..00abfd84ba 100644 --- a/tests/Fist/regtest-5/arginine.inp +++ b/tests/Fist/regtest-5/arginine.inp @@ -63,7 +63,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT ARG diff --git a/tests/Fist/regtest-5/arginine0.inp b/tests/Fist/regtest-5/arginine0.inp index 4989249d03..948930581d 100644 --- a/tests/Fist/regtest-5/arginine0.inp +++ b/tests/Fist/regtest-5/arginine0.inp @@ -36,7 +36,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT ARG diff --git a/tests/Fist/regtest-5/arginine_crossC.inp b/tests/Fist/regtest-5/arginine_crossC.inp index 9eb3654d6c..b0b0ae1f3f 100644 --- a/tests/Fist/regtest-5/arginine_crossC.inp +++ b/tests/Fist/regtest-5/arginine_crossC.inp @@ -70,7 +70,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT ARG diff --git a/tests/Fist/regtest-5/argon_GENPOT.inp b/tests/Fist/regtest-5/argon_GENPOT.inp index ec1c2bdfcb..9fcab96d29 100644 --- a/tests/Fist/regtest-5/argon_GENPOT.inp +++ b/tests/Fist/regtest-5/argon_GENPOT.inp @@ -144,7 +144,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT ar108 RUN_TYPE md diff --git a/tests/Fist/regtest-5/argon_GENPOT_fcc-ql.inp b/tests/Fist/regtest-5/argon_GENPOT_fcc-ql.inp index a8763e917b..dc2d925413 100644 --- a/tests/Fist/regtest-5/argon_GENPOT_fcc-ql.inp +++ b/tests/Fist/regtest-5/argon_GENPOT_fcc-ql.inp @@ -170,7 +170,6 @@ Ar 2.5394666990 5.0789333979 5.0789333979 &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT ar_qparm RUN_TYPE md PRINT_LEVEL LOW diff --git a/tests/Fist/regtest-5/ethene_colv3.inp b/tests/Fist/regtest-5/ethene_colv3.inp index e602fa3714..9f8693cd0d 100644 --- a/tests/Fist/regtest-5/ethene_colv3.inp +++ b/tests/Fist/regtest-5/ethene_colv3.inp @@ -45,7 +45,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT ethene RUN_TYPE md diff --git a/tests/Fist/regtest-5/interface-2.inp b/tests/Fist/regtest-5/interface-2.inp index 6136c67b62..3b98d28a22 100644 --- a/tests/Fist/regtest-5/interface-2.inp +++ b/tests/Fist/regtest-5/interface-2.inp @@ -182,7 +182,6 @@ HC -10.40202 -8.723755 7.938682 ACN &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW3 RUN_TYPE MD WALLTIME 17000000 PROJECT TEST diff --git a/tests/Fist/regtest-5/interface.inp b/tests/Fist/regtest-5/interface.inp index aa6f7733f8..fb925332c1 100644 --- a/tests/Fist/regtest-5/interface.inp +++ b/tests/Fist/regtest-5/interface.inp @@ -182,7 +182,6 @@ HC -10.40202 -8.723755 7.938682 ACN &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW3 RUN_TYPE MD WALLTIME 17000000 PROJECT TEST diff --git a/tests/Fist/regtest-5/liquid.inp b/tests/Fist/regtest-5/liquid.inp index b7f6a2a28e..efca6b039a 100644 --- a/tests/Fist/regtest-5/liquid.inp +++ b/tests/Fist/regtest-5/liquid.inp @@ -768,7 +768,6 @@ HC 4.9104853358008098E+00 1.2296750774155697E+01 2.5939113938477572E+01 &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW3 RUN_TYPE MD PROJECT liq PRINT_LEVEL LOW diff --git a/tests/Fist/regtest-5/mfi.inp b/tests/Fist/regtest-5/mfi.inp index 6a51c2a863..16fb4bf0da 100644 --- a/tests/Fist/regtest-5/mfi.inp +++ b/tests/Fist/regtest-5/mfi.inp @@ -111,7 +111,6 @@ &END PRINT &END FORCE_EVAL &GLOBAL - FFT_LIB FFTW3 PROJECT mfi RUN_TYPE MD &END GLOBAL diff --git a/tests/Fist/regtest-5/nh3_4x6_ext.inp b/tests/Fist/regtest-5/nh3_4x6_ext.inp index 1de8e8e992..8f56ad3c4e 100644 --- a/tests/Fist/regtest-5/nh3_4x6_ext.inp +++ b/tests/Fist/regtest-5/nh3_4x6_ext.inp @@ -37,7 +37,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT NH3 diff --git a/tests/Fist/regtest-5/nh3_4x6_fixd.inp b/tests/Fist/regtest-5/nh3_4x6_fixd.inp index 2f935bfd78..24e97a6b90 100644 --- a/tests/Fist/regtest-5/nh3_4x6_fixd.inp +++ b/tests/Fist/regtest-5/nh3_4x6_fixd.inp @@ -37,7 +37,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT NH3 diff --git a/tests/Fist/regtest-5/nh3_r4x6_ext.inp b/tests/Fist/regtest-5/nh3_r4x6_ext.inp index 36e6a4d8b0..fb47890c1a 100644 --- a/tests/Fist/regtest-5/nh3_r4x6_ext.inp +++ b/tests/Fist/regtest-5/nh3_r4x6_ext.inp @@ -37,7 +37,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT NH3 diff --git a/tests/Fist/regtest-5/phenobenz.inp b/tests/Fist/regtest-5/phenobenz.inp index e602d5c57b..f442ddbd97 100644 --- a/tests/Fist/regtest-5/phenobenz.inp +++ b/tests/Fist/regtest-5/phenobenz.inp @@ -130,7 +130,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT dhfr RUN_TYPE md diff --git a/tests/Fist/regtest-5/test_pair.inp b/tests/Fist/regtest-5/test_pair.inp index 24d56b8d7b..7fdc6ec8e0 100644 --- a/tests/Fist/regtest-5/test_pair.inp +++ b/tests/Fist/regtest-5/test_pair.inp @@ -114,7 +114,6 @@ &END PRINT &END FORCE_EVAL &GLOBAL - FFT_LIB FFTW3 PROJECT peroxide RUN_TYPE ENERGY_FORCE PRINT_LEVEL MEDIUM diff --git a/tests/Fist/regtest-5/test_ub1.inp b/tests/Fist/regtest-5/test_ub1.inp index 0ec2ad4325..7c649078dd 100644 --- a/tests/Fist/regtest-5/test_ub1.inp +++ b/tests/Fist/regtest-5/test_ub1.inp @@ -88,7 +88,6 @@ &END PRINT &END FORCE_EVAL &GLOBAL - FFT_LIB FFTW3 PROJECT peroxide RUN_TYPE ENERGY_FORCE &END GLOBAL diff --git a/tests/Fist/regtest-5/test_ub2.inp b/tests/Fist/regtest-5/test_ub2.inp index 60ffc788d6..0fee74a608 100644 --- a/tests/Fist/regtest-5/test_ub2.inp +++ b/tests/Fist/regtest-5/test_ub2.inp @@ -89,7 +89,6 @@ &END PRINT &END FORCE_EVAL &GLOBAL - FFT_LIB FFTW3 PROJECT peroxide RUN_TYPE ENERGY_FORCE &END GLOBAL diff --git a/tests/Fist/regtest-5/wat125.inp b/tests/Fist/regtest-5/wat125.inp index 1ae2f0a816..6ceb2ee003 100644 --- a/tests/Fist/regtest-5/wat125.inp +++ b/tests/Fist/regtest-5/wat125.inp @@ -44,7 +44,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_1 RUN_TYPE MD PRINT_LEVEL LOW diff --git a/tests/Fist/regtest-5/wat_freq.inp b/tests/Fist/regtest-5/wat_freq.inp index 46116d62fd..33bdc516e3 100644 --- a/tests/Fist/regtest-5/wat_freq.inp +++ b/tests/Fist/regtest-5/wat_freq.inp @@ -48,7 +48,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT water_1 RUN_TYPE NORMAL_MODES diff --git a/tests/Fist/regtest-5/wat_freq_freeze.inp b/tests/Fist/regtest-5/wat_freq_freeze.inp index 8aca716049..1f72e75191 100644 --- a/tests/Fist/regtest-5/wat_freq_freeze.inp +++ b/tests/Fist/regtest-5/wat_freq_freeze.inp @@ -48,7 +48,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT water_1 RUN_TYPE NORMAL_MODES diff --git a/tests/Fist/regtest-5/wat_freq_norot.inp b/tests/Fist/regtest-5/wat_freq_norot.inp index bee699d1dc..d39d7246e3 100644 --- a/tests/Fist/regtest-5/wat_freq_norot.inp +++ b/tests/Fist/regtest-5/wat_freq_norot.inp @@ -48,7 +48,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT water_1 RUN_TYPE NORMAL_MODES diff --git a/tests/Fist/regtest-5/water32_hbonds_3.inp b/tests/Fist/regtest-5/water32_hbonds_3.inp index 993b5184cf..0383cd2160 100644 --- a/tests/Fist/regtest-5/water32_hbonds_3.inp +++ b/tests/Fist/regtest-5/water32_hbonds_3.inp @@ -73,7 +73,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT H2O RUN_TYPE MD diff --git a/tests/Fist/regtest-5/water32_hbonds_4.inp b/tests/Fist/regtest-5/water32_hbonds_4.inp index 057121282e..6eb8db782b 100644 --- a/tests/Fist/regtest-5/water32_hbonds_4.inp +++ b/tests/Fist/regtest-5/water32_hbonds_4.inp @@ -73,7 +73,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT H2O RUN_TYPE MD diff --git a/tests/Fist/regtest-5/water_3_dist_2.inp b/tests/Fist/regtest-5/water_3_dist_2.inp index 5d875d01e4..162178aeb1 100644 --- a/tests/Fist/regtest-5/water_3_dist_2.inp +++ b/tests/Fist/regtest-5/water_3_dist_2.inp @@ -55,7 +55,6 @@ HT -10.511 -2.355 -9.252 WAT2 &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_3 RUN_TYPE MD diff --git a/tests/Fist/regtest-5/water_3_dist_2_restr.inp b/tests/Fist/regtest-5/water_3_dist_2_restr.inp index 7b0629041b..9430dbca69 100644 --- a/tests/Fist/regtest-5/water_3_dist_2_restr.inp +++ b/tests/Fist/regtest-5/water_3_dist_2_restr.inp @@ -55,7 +55,6 @@ HT -10.511 -2.355 -9.252 WAT2 &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_3 RUN_TYPE MD diff --git a/tests/Fist/regtest-5/water_3_dist_3.inp b/tests/Fist/regtest-5/water_3_dist_3.inp index c0ba502890..ef9c7a1525 100644 --- a/tests/Fist/regtest-5/water_3_dist_3.inp +++ b/tests/Fist/regtest-5/water_3_dist_3.inp @@ -55,7 +55,6 @@ HT -10.511 -2.355 -9.252 WAT2 &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_3 RUN_TYPE MD diff --git a/tests/Fist/regtest-5/water_3_dist_inter.inp b/tests/Fist/regtest-5/water_3_dist_inter.inp index 0fc48d95c1..5de2e69116 100644 --- a/tests/Fist/regtest-5/water_3_dist_inter.inp +++ b/tests/Fist/regtest-5/water_3_dist_inter.inp @@ -44,7 +44,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_3 RUN_TYPE MD &END GLOBAL diff --git a/tests/Fist/regtest-5/water_3_dist_inter2.inp b/tests/Fist/regtest-5/water_3_dist_inter2.inp index 6d783ef8db..b96928913d 100644 --- a/tests/Fist/regtest-5/water_3_dist_inter2.inp +++ b/tests/Fist/regtest-5/water_3_dist_inter2.inp @@ -64,7 +64,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_3 RUN_TYPE MD &END GLOBAL diff --git a/tests/Fist/regtest-5/water_3_dist_mix.inp b/tests/Fist/regtest-5/water_3_dist_mix.inp index 11f8d8de39..b076828fc5 100644 --- a/tests/Fist/regtest-5/water_3_dist_mix.inp +++ b/tests/Fist/regtest-5/water_3_dist_mix.inp @@ -49,7 +49,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_3 RUN_TYPE MD &END GLOBAL diff --git a/tests/Fist/regtest-5/water_3_dist_startC.inp b/tests/Fist/regtest-5/water_3_dist_startC.inp index e276a04106..04d002b05a 100644 --- a/tests/Fist/regtest-5/water_3_dist_startC.inp +++ b/tests/Fist/regtest-5/water_3_dist_startC.inp @@ -53,7 +53,6 @@ &END &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_3 RUN_TYPE MD diff --git a/tests/Fist/regtest-5/water_3_g3x3_ext.inp b/tests/Fist/regtest-5/water_3_g3x3_ext.inp index d20edb1f53..e4aea92e49 100644 --- a/tests/Fist/regtest-5/water_3_g3x3_ext.inp +++ b/tests/Fist/regtest-5/water_3_g3x3_ext.inp @@ -34,7 +34,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_3 RUN_TYPE MD diff --git a/tests/Fist/regtest-5/water_3_g3x3_fxd.inp b/tests/Fist/regtest-5/water_3_g3x3_fxd.inp index a172f6a599..7512260078 100644 --- a/tests/Fist/regtest-5/water_3_g3x3_fxd.inp +++ b/tests/Fist/regtest-5/water_3_g3x3_fxd.inp @@ -34,7 +34,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_3 RUN_TYPE MD diff --git a/tests/Fist/regtest-5/water_3_rg3x3_ext.inp b/tests/Fist/regtest-5/water_3_rg3x3_ext.inp index 36013c6233..00995daf82 100644 --- a/tests/Fist/regtest-5/water_3_rg3x3_ext.inp +++ b/tests/Fist/regtest-5/water_3_rg3x3_ext.inp @@ -34,7 +34,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_3 RUN_TYPE MD diff --git a/tests/Fist/regtest-5/water_massive.inp b/tests/Fist/regtest-5/water_massive.inp index 745c9b9994..c6be46771c 100644 --- a/tests/Fist/regtest-5/water_massive.inp +++ b/tests/Fist/regtest-5/water_massive.inp @@ -64,7 +64,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT IPBV RUN_TYPE MD diff --git a/tests/Fist/regtest-5/water_reord.inp b/tests/Fist/regtest-5/water_reord.inp index 434ef7f5a0..722832606b 100644 --- a/tests/Fist/regtest-5/water_reord.inp +++ b/tests/Fist/regtest-5/water_reord.inp @@ -42,7 +42,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_1 RUN_TYPE MD diff --git a/tests/Fist/regtest-6/C_tersoff.inp b/tests/Fist/regtest-6/C_tersoff.inp index bd475859ad..1408b2f62b 100644 --- a/tests/Fist/regtest-6/C_tersoff.inp +++ b/tests/Fist/regtest-6/C_tersoff.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT md1 RUN_TYPE md #RUN_TYPE debug diff --git a/tests/Fist/regtest-6/H2O-32_PME_distr.inp b/tests/Fist/regtest-6/H2O-32_PME_distr.inp index e27f4e407a..6dc3703d85 100644 --- a/tests/Fist/regtest-6/H2O-32_PME_distr.inp +++ b/tests/Fist/regtest-6/H2O-32_PME_distr.inp @@ -158,7 +158,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/Fist/regtest-6/JAC_distr.inp b/tests/Fist/regtest-6/JAC_distr.inp index f7c641723d..5bd2283daf 100644 --- a/tests/Fist/regtest-6/JAC_distr.inp +++ b/tests/Fist/regtest-6/JAC_distr.inp @@ -34,7 +34,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT dhfr RUN_TYPE md diff --git a/tests/Fist/regtest-6/NaCl_fe.inp b/tests/Fist/regtest-6/NaCl_fe.inp index 5621c028d7..3f4826243a 100644 --- a/tests/Fist/regtest-6/NaCl_fe.inp +++ b/tests/Fist/regtest-6/NaCl_fe.inp @@ -42,7 +42,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT nacl_wat_fe RUN_TYPE MD &END GLOBAL diff --git a/tests/Fist/regtest-6/Si_tersoff.inp b/tests/Fist/regtest-6/Si_tersoff.inp index b5ba740513..f4546097d8 100644 --- a/tests/Fist/regtest-6/Si_tersoff.inp +++ b/tests/Fist/regtest-6/Si_tersoff.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT silicon RUN_TYPE md #RUN_TYPE debug diff --git a/tests/Fist/regtest-6/Si_tersoff_2.inp b/tests/Fist/regtest-6/Si_tersoff_2.inp index 114d2fe0be..9569b2bd46 100644 --- a/tests/Fist/regtest-6/Si_tersoff_2.inp +++ b/tests/Fist/regtest-6/Si_tersoff_2.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT silicon RUN_TYPE md #RUN_TYPE debug diff --git a/tests/Fist/regtest-6/Si_tersoff_3.inp b/tests/Fist/regtest-6/Si_tersoff_3.inp index 414a67bc21..cd4c0854d7 100644 --- a/tests/Fist/regtest-6/Si_tersoff_3.inp +++ b/tests/Fist/regtest-6/Si_tersoff_3.inp @@ -95,7 +95,6 @@ SI 9.504075 6.788625 9.504075 &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROGRAM_NAME CP2K PROJECT SilicioBulk RUN_TYPE MD diff --git a/tests/Fist/regtest-6/Si_tersoff_rcut.inp b/tests/Fist/regtest-6/Si_tersoff_rcut.inp index b878d156c4..2d331dbc01 100644 --- a/tests/Fist/regtest-6/Si_tersoff_rcut.inp +++ b/tests/Fist/regtest-6/Si_tersoff_rcut.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT silicon RUN_TYPE md #RUN_TYPE debug diff --git a/tests/Fist/regtest-6/cf_genpot.inp b/tests/Fist/regtest-6/cf_genpot.inp index 11dfb00595..ae75d8dc94 100644 --- a/tests/Fist/regtest-6/cf_genpot.inp +++ b/tests/Fist/regtest-6/cf_genpot.inp @@ -66,7 +66,6 @@ H 1.85221 1.82412 1.9423 &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROGRAM CP2K PROJECT cf_dimer RUN_TYPE MD diff --git a/tests/Fist/regtest-6/cf_genpot_debug.inp b/tests/Fist/regtest-6/cf_genpot_debug.inp index f6d6c7bf4a..10f2a22d5e 100644 --- a/tests/Fist/regtest-6/cf_genpot_debug.inp +++ b/tests/Fist/regtest-6/cf_genpot_debug.inp @@ -66,7 +66,6 @@ H 1.85221 1.82412 1.9423 &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROGRAM CP2K PROJECT cf_dimer RUN_TYPE DEBUG diff --git a/tests/Fist/regtest-6/cubane_0.inp b/tests/Fist/regtest-6/cubane_0.inp index 38b6ec2c8a..c0dadcd397 100644 --- a/tests/Fist/regtest-6/cubane_0.inp +++ b/tests/Fist/regtest-6/cubane_0.inp @@ -40,7 +40,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL DEBUG PROJECT CUBANE RUN_TYPE GEO_OPT diff --git a/tests/Fist/regtest-6/cubane_15.inp b/tests/Fist/regtest-6/cubane_15.inp index 3d3a0f8c2d..102353042b 100644 --- a/tests/Fist/regtest-6/cubane_15.inp +++ b/tests/Fist/regtest-6/cubane_15.inp @@ -40,7 +40,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL DEBUG PROJECT CUBANE RUN_TYPE GEO_OPT diff --git a/tests/Fist/regtest-6/ethene_colv1_g.inp b/tests/Fist/regtest-6/ethene_colv1_g.inp index 66a514d8c5..b3ccbf37eb 100644 --- a/tests/Fist/regtest-6/ethene_colv1_g.inp +++ b/tests/Fist/regtest-6/ethene_colv1_g.inp @@ -69,7 +69,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT ethene RUN_TYPE md diff --git a/tests/Fist/regtest-6/ethene_colv2_g.inp b/tests/Fist/regtest-6/ethene_colv2_g.inp index 9a717e97f2..faef63942f 100644 --- a/tests/Fist/regtest-6/ethene_colv2_g.inp +++ b/tests/Fist/regtest-6/ethene_colv2_g.inp @@ -73,7 +73,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT ethene RUN_TYPE md diff --git a/tests/Fist/regtest-6/nh3-meta-1_g.inp b/tests/Fist/regtest-6/nh3-meta-1_g.inp index fa3b48a461..b0e7b0ea97 100644 --- a/tests/Fist/regtest-6/nh3-meta-1_g.inp +++ b/tests/Fist/regtest-6/nh3-meta-1_g.inp @@ -52,7 +52,6 @@ &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT NH3 RUN_TYPE md diff --git a/tests/Fist/regtest-6/uo2_buckmorse_nve.inp b/tests/Fist/regtest-6/uo2_buckmorse_nve.inp index 903602fe5e..34de1e019b 100644 --- a/tests/Fist/regtest-6/uo2_buckmorse_nve.inp +++ b/tests/Fist/regtest-6/uo2_buckmorse_nve.inp @@ -81,7 +81,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT uo2_shell_nve RUN_TYPE MD diff --git a/tests/Fist/regtest-6/water_3_ddist.inp b/tests/Fist/regtest-6/water_3_ddist.inp index 8150f0d2b3..25b5cb3a69 100644 --- a/tests/Fist/regtest-6/water_3_ddist.inp +++ b/tests/Fist/regtest-6/water_3_ddist.inp @@ -48,7 +48,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_3 RUN_TYPE MD &END GLOBAL diff --git a/tests/Fist/regtest-6/water_3_ddist_g.inp b/tests/Fist/regtest-6/water_3_ddist_g.inp index a87b185c6c..4bb4b5bacb 100644 --- a/tests/Fist/regtest-6/water_3_ddist_g.inp +++ b/tests/Fist/regtest-6/water_3_ddist_g.inp @@ -64,7 +64,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_3 RUN_TYPE MD &END GLOBAL diff --git a/tests/Fist/regtest-6/water_3_dist_centers.inp b/tests/Fist/regtest-6/water_3_dist_centers.inp index 4419ccf440..0cdc97cae2 100644 --- a/tests/Fist/regtest-6/water_3_dist_centers.inp +++ b/tests/Fist/regtest-6/water_3_dist_centers.inp @@ -45,7 +45,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_3 RUN_TYPE MD &END GLOBAL diff --git a/tests/Fist/regtest-6/water_3_dist_centers2.inp b/tests/Fist/regtest-6/water_3_dist_centers2.inp index ef2aaeb2f2..d70818a905 100644 --- a/tests/Fist/regtest-6/water_3_dist_centers2.inp +++ b/tests/Fist/regtest-6/water_3_dist_centers2.inp @@ -46,7 +46,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_3 RUN_TYPE MD &END GLOBAL diff --git a/tests/Fist/regtest-6/water_3_dist_centers3.inp b/tests/Fist/regtest-6/water_3_dist_centers3.inp index e7726ce70c..70e6288dc0 100644 --- a/tests/Fist/regtest-6/water_3_dist_centers3.inp +++ b/tests/Fist/regtest-6/water_3_dist_centers3.inp @@ -47,7 +47,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_3 RUN_TYPE MD &END GLOBAL diff --git a/tests/Fist/regtest-6/water_3_dist_g.inp b/tests/Fist/regtest-6/water_3_dist_g.inp index 7fbc7f1cd2..8e5eeb723e 100644 --- a/tests/Fist/regtest-6/water_3_dist_g.inp +++ b/tests/Fist/regtest-6/water_3_dist_g.inp @@ -65,7 +65,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_3 RUN_TYPE MD diff --git a/tests/Fist/regtest-6/water_3_dist_xyz.inp b/tests/Fist/regtest-6/water_3_dist_xyz.inp index 69d193b376..cea42e59f7 100644 --- a/tests/Fist/regtest-6/water_3_dist_xyz.inp +++ b/tests/Fist/regtest-6/water_3_dist_xyz.inp @@ -40,7 +40,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_3 RUN_TYPE MD &END GLOBAL diff --git a/tests/Fist/regtest-7/uo2_nvt.inp b/tests/Fist/regtest-7/uo2_nvt.inp index 29d3bfef27..f5dc376c4c 100644 --- a/tests/Fist/regtest-7/uo2_nvt.inp +++ b/tests/Fist/regtest-7/uo2_nvt.inp @@ -91,7 +91,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT uo2_nvt_1 RUN_TYPE MD diff --git a/tests/Fist/regtest-7/uo2_nvt_0.inp b/tests/Fist/regtest-7/uo2_nvt_0.inp index ff2c0d3a38..58409b72ec 100644 --- a/tests/Fist/regtest-7/uo2_nvt_0.inp +++ b/tests/Fist/regtest-7/uo2_nvt_0.inp @@ -90,7 +90,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT uo2_nvt_1 RUN_TYPE MD diff --git a/tests/Fist/regtest-7/uo2_nvt_1.inp b/tests/Fist/regtest-7/uo2_nvt_1.inp index 23d59f43d5..530f9437cc 100644 --- a/tests/Fist/regtest-7/uo2_nvt_1.inp +++ b/tests/Fist/regtest-7/uo2_nvt_1.inp @@ -97,7 +97,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT uo2_nvt_1 RUN_TYPE MD diff --git a/tests/Fist/regtest-7/uo2_nvt_2.inp b/tests/Fist/regtest-7/uo2_nvt_2.inp index ed8ce6ffa7..bdb4d4ceab 100644 --- a/tests/Fist/regtest-7/uo2_nvt_2.inp +++ b/tests/Fist/regtest-7/uo2_nvt_2.inp @@ -97,7 +97,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT uo2_nvt_1 RUN_TYPE MD diff --git a/tests/Fist/regtest-7/uo2_nvt_3.inp b/tests/Fist/regtest-7/uo2_nvt_3.inp index 9cc0f31076..3883d295d4 100644 --- a/tests/Fist/regtest-7/uo2_nvt_3.inp +++ b/tests/Fist/regtest-7/uo2_nvt_3.inp @@ -97,7 +97,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT uo2_nvt_1 RUN_TYPE MD diff --git a/tests/Fist/regtest-7/uo2_nvt_4.inp b/tests/Fist/regtest-7/uo2_nvt_4.inp index 01b7471c01..e2831b01f0 100644 --- a/tests/Fist/regtest-7/uo2_nvt_4.inp +++ b/tests/Fist/regtest-7/uo2_nvt_4.inp @@ -97,7 +97,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT uo2_nvt_1 RUN_TYPE MD diff --git a/tests/Fist/regtest-7/uo2_shell_npt300.inp b/tests/Fist/regtest-7/uo2_shell_npt300.inp index 761e3487cb..7cd6897ea5 100644 --- a/tests/Fist/regtest-7/uo2_shell_npt300.inp +++ b/tests/Fist/regtest-7/uo2_shell_npt300.inp @@ -82,7 +82,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT uo2_shell_npt300 RUN_TYPE MD diff --git a/tests/Fist/regtest-7/uo2_shell_npti.inp b/tests/Fist/regtest-7/uo2_shell_npti.inp index 6b9e091187..1e05e6e7b1 100644 --- a/tests/Fist/regtest-7/uo2_shell_npti.inp +++ b/tests/Fist/regtest-7/uo2_shell_npti.inp @@ -82,7 +82,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT uo2_shell_npti RUN_TYPE MD diff --git a/tests/Fist/regtest-7/uo2_shell_npti_b.inp b/tests/Fist/regtest-7/uo2_shell_npti_b.inp index fd6edb689f..12c507a95b 100644 --- a/tests/Fist/regtest-7/uo2_shell_npti_b.inp +++ b/tests/Fist/regtest-7/uo2_shell_npti_b.inp @@ -82,7 +82,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT uo2_shell_npti_b RUN_TYPE MD diff --git a/tests/Fist/regtest-7/uo2_shell_nve.inp b/tests/Fist/regtest-7/uo2_shell_nve.inp index b89d9bde9d..5effa5a45a 100644 --- a/tests/Fist/regtest-7/uo2_shell_nve.inp +++ b/tests/Fist/regtest-7/uo2_shell_nve.inp @@ -82,7 +82,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT uo2_shell_nve RUN_TYPE MD diff --git a/tests/Fist/regtest-7/uo2_shell_nve_r.inp b/tests/Fist/regtest-7/uo2_shell_nve_r.inp index a74ecb7321..c2e3c67f58 100644 --- a/tests/Fist/regtest-7/uo2_shell_nve_r.inp +++ b/tests/Fist/regtest-7/uo2_shell_nve_r.inp @@ -82,7 +82,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT uo2_shell_nve RUN_TYPE MD diff --git a/tests/Fist/regtest-7/uo2_shell_nvt.inp b/tests/Fist/regtest-7/uo2_shell_nvt.inp index ad36bcc83c..f63b002b25 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt.inp @@ -82,7 +82,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT uo2_shell_nvt RUN_TYPE MD diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_res.inp b/tests/Fist/regtest-7/uo2_shell_nvt_res.inp index 3870ceb182..ab489024e2 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_res.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_res.inp @@ -82,7 +82,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT uo2_shell_nvt_res RUN_TYPE MD diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_res_2.inp b/tests/Fist/regtest-7/uo2_shell_nvt_res_2.inp index efa236280b..4744735ad7 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_res_2.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_res_2.inp @@ -82,7 +82,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT uo2_shell_nvt_res_2 RUN_TYPE MD diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_shnose.inp b/tests/Fist/regtest-7/uo2_shell_nvt_shnose.inp index b554b167e5..df686ab419 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_shnose.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_shnose.inp @@ -82,7 +82,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT uo2_shell_nvt RUN_TYPE MD diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_shnose_b.inp b/tests/Fist/regtest-7/uo2_shell_nvt_shnose_b.inp index 2f7b6be1cf..d776067c2a 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_shnose_b.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_shnose_b.inp @@ -82,7 +82,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT uo2_shell_nvt RUN_TYPE MD diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_shnose_r.inp b/tests/Fist/regtest-7/uo2_shell_nvt_shnose_r.inp index d6ee720eb1..90bb639524 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_shnose_r.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_shnose_r.inp @@ -82,7 +82,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT uo2_shell_nvt RUN_TYPE MD diff --git a/tests/Fist/regtest-8/G87.inp b/tests/Fist/regtest-8/G87.inp index 60f2094505..0d9a62147a 100644 --- a/tests/Fist/regtest-8/G87.inp +++ b/tests/Fist/regtest-8/G87.inp @@ -49,7 +49,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROGRAM CP2K PROJECT ttt diff --git a/tests/Fist/regtest-8/G96.inp b/tests/Fist/regtest-8/G96.inp index 7e7753e7f8..f8f5813640 100644 --- a/tests/Fist/regtest-8/G96.inp +++ b/tests/Fist/regtest-8/G96.inp @@ -49,7 +49,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROGRAM CP2K PROJECT ttt diff --git a/tests/Fist/regtest-8/G96_ei_scale.inp b/tests/Fist/regtest-8/G96_ei_scale.inp index 7099b6a1ca..8bb9a9d8cc 100644 --- a/tests/Fist/regtest-8/G96_ei_scale.inp +++ b/tests/Fist/regtest-8/G96_ei_scale.inp @@ -49,7 +49,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROGRAM CP2K PROJECT ttt diff --git a/tests/Fist/regtest-8/water.inp b/tests/Fist/regtest-8/water.inp index 6810cbdcba..6c86e9dce6 100644 --- a/tests/Fist/regtest-8/water.inp +++ b/tests/Fist/regtest-8/water.inp @@ -49,7 +49,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROGRAM CP2K PROJECT ttt diff --git a/tests/Fist/regtest-8/water_vel.inp b/tests/Fist/regtest-8/water_vel.inp index a010dd27fa..2e02c714e3 100644 --- a/tests/Fist/regtest-8/water_vel.inp +++ b/tests/Fist/regtest-8/water_vel.inp @@ -50,7 +50,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROGRAM CP2K PROJECT ttt diff --git a/tests/Fist/regtest/Si_1000.inp b/tests/Fist/regtest/Si_1000.inp index 87db46e798..763d3365aa 100644 --- a/tests/Fist/regtest/Si_1000.inp +++ b/tests/Fist/regtest/Si_1000.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT Silicon1000 RUN_TYPE MD @@ -1027,4 +1026,4 @@ Si 25.797250 23.081750 25.797250 Si 23.081750 25.797250 25.797250 &END COORD &END SUBSYS -&END FORCE_EVAL \ No newline at end of file +&END FORCE_EVAL diff --git a/tests/Fist/regtest/TNF2.inp b/tests/Fist/regtest/TNF2.inp index 385516d675..885dd146f0 100644 --- a/tests/Fist/regtest/TNF2.inp +++ b/tests/Fist/regtest/TNF2.inp @@ -246,7 +246,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT ionic RUN_TYPE GEO_OPT PRINT_LEVEL LOW diff --git a/tests/Fist/regtest/argon.inp b/tests/Fist/regtest/argon.inp index 95ca5b47b4..03fb14957f 100644 --- a/tests/Fist/regtest/argon.inp +++ b/tests/Fist/regtest/argon.inp @@ -142,7 +142,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT ar108 RUN_TYPE md diff --git a/tests/Fist/regtest/argon_msst.inp b/tests/Fist/regtest/argon_msst.inp index 589f61abeb..ccdba8ef4b 100644 --- a/tests/Fist/regtest/argon_msst.inp +++ b/tests/Fist/regtest/argon_msst.inp @@ -114,7 +114,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT shock_plastic RUN_TYPE md diff --git a/tests/Fist/regtest/argon_msst_damped.inp b/tests/Fist/regtest/argon_msst_damped.inp index acb507f8ee..b417a80f46 100644 --- a/tests/Fist/regtest/argon_msst_damped.inp +++ b/tests/Fist/regtest/argon_msst_damped.inp @@ -114,7 +114,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT shock_plastic RUN_TYPE md diff --git a/tests/Fist/regtest/argon_npt.inp b/tests/Fist/regtest/argon_npt.inp index a03c786b3f..7e488e3924 100644 --- a/tests/Fist/regtest/argon_npt.inp +++ b/tests/Fist/regtest/argon_npt.inp @@ -142,7 +142,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT ar108 diff --git a/tests/Fist/regtest/butane.inp b/tests/Fist/regtest/butane.inp index 471040cd1a..24e53585a2 100644 --- a/tests/Fist/regtest/butane.inp +++ b/tests/Fist/regtest/butane.inp @@ -32,7 +32,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT butane RUN_TYPE md &END GLOBAL diff --git a/tests/Fist/regtest/deca_ala.inp b/tests/Fist/regtest/deca_ala.inp index da06652928..75d4279262 100644 --- a/tests/Fist/regtest/deca_ala.inp +++ b/tests/Fist/regtest/deca_ala.inp @@ -33,7 +33,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT deca_ala diff --git a/tests/Fist/regtest/deca_ala2.inp b/tests/Fist/regtest/deca_ala2.inp index d9b1f53340..a15b6b8c43 100644 --- a/tests/Fist/regtest/deca_ala2.inp +++ b/tests/Fist/regtest/deca_ala2.inp @@ -29,7 +29,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT deca_ala2 diff --git a/tests/Fist/regtest/deca_ala2_xyz.inp b/tests/Fist/regtest/deca_ala2_xyz.inp index 322a0d8484..aa4c2a050d 100644 --- a/tests/Fist/regtest/deca_ala2_xyz.inp +++ b/tests/Fist/regtest/deca_ala2_xyz.inp @@ -29,7 +29,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL HIGH PROJECT deca_ala3 diff --git a/tests/Fist/regtest/deca_ala2_xyz_pdb.inp b/tests/Fist/regtest/deca_ala2_xyz_pdb.inp index bf31798534..d70974ad13 100644 --- a/tests/Fist/regtest/deca_ala2_xyz_pdb.inp +++ b/tests/Fist/regtest/deca_ala2_xyz_pdb.inp @@ -143,7 +143,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT deca_ala2 diff --git a/tests/Fist/regtest/deca_ala3.inp b/tests/Fist/regtest/deca_ala3.inp index 1ade8cec1b..8c37651948 100644 --- a/tests/Fist/regtest/deca_ala3.inp +++ b/tests/Fist/regtest/deca_ala3.inp @@ -28,7 +28,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT deca_ala diff --git a/tests/Fist/regtest/deca_ala_intern.inp b/tests/Fist/regtest/deca_ala_intern.inp index 377c22eb6b..b27eca9eef 100644 --- a/tests/Fist/regtest/deca_ala_intern.inp +++ b/tests/Fist/regtest/deca_ala_intern.inp @@ -33,7 +33,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT deca_ala diff --git a/tests/Fist/regtest/deca_ala_reftraj.inp b/tests/Fist/regtest/deca_ala_reftraj.inp index 7c77060c04..c6bc0edc9e 100644 --- a/tests/Fist/regtest/deca_ala_reftraj.inp +++ b/tests/Fist/regtest/deca_ala_reftraj.inp @@ -28,7 +28,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT deca_ala_ref RUN_TYPE md diff --git a/tests/Fist/regtest/ethene.inp b/tests/Fist/regtest/ethene.inp index 52fc93a639..7288580449 100644 --- a/tests/Fist/regtest/ethene.inp +++ b/tests/Fist/regtest/ethene.inp @@ -35,7 +35,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT ethene RUN_TYPE md diff --git a/tests/Fist/regtest/gmax.inp b/tests/Fist/regtest/gmax.inp index 46f26f3a7c..85841408e7 100644 --- a/tests/Fist/regtest/gmax.inp +++ b/tests/Fist/regtest/gmax.inp @@ -157,7 +157,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT H2O RUN_TYPE MD diff --git a/tests/Fist/regtest/h2.inp b/tests/Fist/regtest/h2.inp index 9f01a83026..43d15920ef 100644 --- a/tests/Fist/regtest/h2.inp +++ b/tests/Fist/regtest/h2.inp @@ -56,7 +56,6 @@ &END PRINT &END FORCE_EVAL &GLOBAL - FFT_LIB FFTSG PROJECT h2 RUN_TYPE GEO_OPT &END GLOBAL diff --git a/tests/Fist/regtest/h2_parse.inp b/tests/Fist/regtest/h2_parse.inp index 9ba5bc1d96..0f770b203f 100644 --- a/tests/Fist/regtest/h2_parse.inp +++ b/tests/Fist/regtest/h2_parse.inp @@ -57,7 +57,6 @@ &END PRINT &END FORCE_EVAL &GLOBAL - FFT_LIB FFTSG PROJECT h2 RUN_TYPE GEO_OPT &END GLOBAL diff --git a/tests/Fist/regtest/h2po4.inp b/tests/Fist/regtest/h2po4.inp index 601a199ab8..bc70700709 100644 --- a/tests/Fist/regtest/h2po4.inp +++ b/tests/Fist/regtest/h2po4.inp @@ -29,7 +29,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT res_h2po4 RUN_TYPE md diff --git a/tests/Fist/regtest/multi_frag.inp b/tests/Fist/regtest/multi_frag.inp index 4c63e47bd5..4f8e35f233 100644 --- a/tests/Fist/regtest/multi_frag.inp +++ b/tests/Fist/regtest/multi_frag.inp @@ -115,7 +115,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT project_multi_frag RUN_TYPE MD diff --git a/tests/Fist/regtest/multi_frag_check.inp b/tests/Fist/regtest/multi_frag_check.inp index f17a8872e7..9ff1b8d59c 100644 --- a/tests/Fist/regtest/multi_frag_check.inp +++ b/tests/Fist/regtest/multi_frag_check.inp @@ -34,7 +34,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT project_multi_frag RUN_TYPE MD diff --git a/tests/Fist/regtest/multi_psf.inp b/tests/Fist/regtest/multi_psf.inp index 456c1785a7..b0bf7bde7c 100644 --- a/tests/Fist/regtest/multi_psf.inp +++ b/tests/Fist/regtest/multi_psf.inp @@ -43,7 +43,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT project RUN_TYPE MD diff --git a/tests/Fist/regtest/pot_bend.inp b/tests/Fist/regtest/pot_bend.inp index cecc0229ba..118faca8d5 100644 --- a/tests/Fist/regtest/pot_bend.inp +++ b/tests/Fist/regtest/pot_bend.inp @@ -28,7 +28,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT pot_bend RUN_TYPE md diff --git a/tests/Fist/regtest/pot_bond.inp b/tests/Fist/regtest/pot_bond.inp index ba820d6715..c8fd49f574 100644 --- a/tests/Fist/regtest/pot_bond.inp +++ b/tests/Fist/regtest/pot_bond.inp @@ -28,7 +28,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT pot_bond RUN_TYPE md diff --git a/tests/Fist/regtest/pot_input.inp b/tests/Fist/regtest/pot_input.inp index 813d3f75cc..11a1dff2fd 100644 --- a/tests/Fist/regtest/pot_input.inp +++ b/tests/Fist/regtest/pot_input.inp @@ -268,7 +268,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT pot_bond RUN_TYPE md diff --git a/tests/Fist/regtest/pot_onfo.inp b/tests/Fist/regtest/pot_onfo.inp index 8feb7177e6..8d44c7154b 100644 --- a/tests/Fist/regtest/pot_onfo.inp +++ b/tests/Fist/regtest/pot_onfo.inp @@ -28,7 +28,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT pot_onfo RUN_TYPE md diff --git a/tests/Fist/regtest/pot_onfo_elec.inp b/tests/Fist/regtest/pot_onfo_elec.inp index cad422909b..2ef887db63 100644 --- a/tests/Fist/regtest/pot_onfo_elec.inp +++ b/tests/Fist/regtest/pot_onfo_elec.inp @@ -29,7 +29,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT pot_onfo RUN_TYPE md diff --git a/tests/Fist/regtest/pot_tor.inp b/tests/Fist/regtest/pot_tor.inp index dc9e76e017..88aa5554d9 100644 --- a/tests/Fist/regtest/pot_tor.inp +++ b/tests/Fist/regtest/pot_tor.inp @@ -28,7 +28,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT pot_tor RUN_TYPE md diff --git a/tests/Fist/regtest/pot_ub.inp b/tests/Fist/regtest/pot_ub.inp index d38a89b757..fc513828d5 100644 --- a/tests/Fist/regtest/pot_ub.inp +++ b/tests/Fist/regtest/pot_ub.inp @@ -28,7 +28,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT pot_ub RUN_TYPE md diff --git a/tests/Fist/regtest/water32_hbonds_2.inp b/tests/Fist/regtest/water32_hbonds_2.inp index 01409ffa85..da758c8a56 100644 --- a/tests/Fist/regtest/water32_hbonds_2.inp +++ b/tests/Fist/regtest/water32_hbonds_2.inp @@ -157,7 +157,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT H2O RUN_TYPE MD diff --git a/tests/Fist/regtest/water_1.inp b/tests/Fist/regtest/water_1.inp index 26427412b1..f1043c2ae7 100644 --- a/tests/Fist/regtest/water_1.inp +++ b/tests/Fist/regtest/water_1.inp @@ -35,7 +35,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT water_1 RUN_TYPE md diff --git a/tests/Fist/regtest/water_1_res_1.inp b/tests/Fist/regtest/water_1_res_1.inp index ac15f4e41f..9a58b6298b 100644 --- a/tests/Fist/regtest/water_1_res_1.inp +++ b/tests/Fist/regtest/water_1_res_1.inp @@ -35,7 +35,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT water_1 RUN_TYPE md diff --git a/tests/Fist/regtest/water_1_res_2.inp b/tests/Fist/regtest/water_1_res_2.inp index 83c86567f3..c8755ba868 100644 --- a/tests/Fist/regtest/water_1_res_2.inp +++ b/tests/Fist/regtest/water_1_res_2.inp @@ -35,7 +35,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT water_1 RUN_TYPE md diff --git a/tests/Fist/regtest/water_1_res_3.inp b/tests/Fist/regtest/water_1_res_3.inp index 266ca17ab2..aaf83372af 100644 --- a/tests/Fist/regtest/water_1_res_3.inp +++ b/tests/Fist/regtest/water_1_res_3.inp @@ -35,7 +35,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT water_1 RUN_TYPE md diff --git a/tests/Fist/regtest/water_2.inp b/tests/Fist/regtest/water_2.inp index 16a7edc435..8535227368 100644 --- a/tests/Fist/regtest/water_2.inp +++ b/tests/Fist/regtest/water_2.inp @@ -35,7 +35,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT water_2 RUN_TYPE md diff --git a/tests/Fist/regtest/water_2_rescaleF.inp b/tests/Fist/regtest/water_2_rescaleF.inp index 436c9c79e0..7e73da66d6 100644 --- a/tests/Fist/regtest/water_2_rescaleF.inp +++ b/tests/Fist/regtest/water_2_rescaleF.inp @@ -55,7 +55,6 @@ H 1.000 1.000 1.000 WAT &END &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT water_2 RUN_TYPE md diff --git a/tests/Fist/regtest/water_3.inp b/tests/Fist/regtest/water_3.inp index 4b40494a3a..08ecd30257 100644 --- a/tests/Fist/regtest/water_3.inp +++ b/tests/Fist/regtest/water_3.inp @@ -34,7 +34,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_1 RUN_TYPE MD diff --git a/tests/Fist/regtest/water_3_dist.inp b/tests/Fist/regtest/water_3_dist.inp index d95969e0fb..835e56ee9b 100644 --- a/tests/Fist/regtest/water_3_dist.inp +++ b/tests/Fist/regtest/water_3_dist.inp @@ -49,7 +49,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_3 RUN_TYPE MD diff --git a/tests/Fist/regtest/water_3_g3x3.inp b/tests/Fist/regtest/water_3_g3x3.inp index 85781bb205..f34c61d10f 100644 --- a/tests/Fist/regtest/water_3_g3x3.inp +++ b/tests/Fist/regtest/water_3_g3x3.inp @@ -34,7 +34,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_3 RUN_TYPE MD diff --git a/tests/Fist/regtest/water_hbonds_dist.inp b/tests/Fist/regtest/water_hbonds_dist.inp index f58278929d..efee3d90ca 100644 --- a/tests/Fist/regtest/water_hbonds_dist.inp +++ b/tests/Fist/regtest/water_hbonds_dist.inp @@ -39,7 +39,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_3 RUN_TYPE MD diff --git a/tests/Fist/regtest/water_intern.inp b/tests/Fist/regtest/water_intern.inp index 6e23b5142a..d6d3bca84d 100644 --- a/tests/Fist/regtest/water_intern.inp +++ b/tests/Fist/regtest/water_intern.inp @@ -38,7 +38,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT JUST_INTERNAL RUN_TYPE md &END GLOBAL diff --git a/tests/Fist/water.inp b/tests/Fist/water.inp index e6b889f25f..250e5d1f3c 100644 --- a/tests/Fist/water.inp +++ b/tests/Fist/water.inp @@ -72,7 +72,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT water3 RUN_TYPE md diff --git a/tests/Fist/water3.inp b/tests/Fist/water3.inp index 00ec8681e9..008d006474 100644 --- a/tests/Fist/water3.inp +++ b/tests/Fist/water3.inp @@ -69,7 +69,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water3 RUN_TYPE md diff --git a/tests/Fist/water512.inp b/tests/Fist/water512.inp index 4b5360a309..6f98231753 100644 --- a/tests/Fist/water512.inp +++ b/tests/Fist/water512.inp @@ -1597,7 +1597,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water512 RUN_TYPE md diff --git a/tests/Fist/water8192.inp b/tests/Fist/water8192.inp index fc04f0b259..fd43f762f4 100644 --- a/tests/Fist/water8192.inp +++ b/tests/Fist/water8192.inp @@ -24646,7 +24646,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water512 RUN_TYPE md diff --git a/tests/Fist/water_1.inp b/tests/Fist/water_1.inp index 150c40e547..ba891523ec 100644 --- a/tests/Fist/water_1.inp +++ b/tests/Fist/water_1.inp @@ -35,7 +35,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT water512 RUN_TYPE debug diff --git a/tests/Fist/water_2.inp b/tests/Fist/water_2.inp index 9f18550b6c..c67105274c 100644 --- a/tests/Fist/water_2.inp +++ b/tests/Fist/water_2.inp @@ -35,7 +35,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT water512 RUN_TYPE debug diff --git a/tests/Fist/water_IPBV.inp b/tests/Fist/water_IPBV.inp index e939cc1830..08d56a300e 100644 --- a/tests/Fist/water_IPBV.inp +++ b/tests/Fist/water_IPBV.inp @@ -59,7 +59,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT IPBV RUN_TYPE MD diff --git a/tests/KG/regtest/h2o-2.inp b/tests/KG/regtest/h2o-2.inp index 53ea308bbc..53ae9171ac 100644 --- a/tests/KG/regtest/h2o-2.inp +++ b/tests/KG/regtest/h2o-2.inp @@ -50,7 +50,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT h2o RUN_TYPE MD diff --git a/tests/KG/regtest/h2o.inp b/tests/KG/regtest/h2o.inp index f30c04dad8..d731552063 100644 --- a/tests/KG/regtest/h2o.inp +++ b/tests/KG/regtest/h2o.inp @@ -51,7 +51,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT h2o RUN_TYPE MD diff --git a/tests/KG/regtest/h2o_energy.inp b/tests/KG/regtest/h2o_energy.inp index 6b4f34364e..915febe773 100644 --- a/tests/KG/regtest/h2o_energy.inp +++ b/tests/KG/regtest/h2o_energy.inp @@ -51,7 +51,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT h2o RUN_TYPE ENERGY diff --git a/tests/KG/regtest/kg_gpw_1H2O_TF.inp b/tests/KG/regtest/kg_gpw_1H2O_TF.inp index c517a64d99..476f93c6f5 100644 --- a/tests/KG/regtest/kg_gpw_1H2O_TF.inp +++ b/tests/KG/regtest/kg_gpw_1H2O_TF.inp @@ -52,7 +52,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE WAVEFUNCTION_OPTIMIZATION diff --git a/tests/KG/regtest/kg_gpw_2H2O_llp.inp b/tests/KG/regtest/kg_gpw_2H2O_llp.inp index d3af23e841..93189f7ddb 100644 --- a/tests/KG/regtest/kg_gpw_2H2O_llp.inp +++ b/tests/KG/regtest/kg_gpw_2H2O_llp.inp @@ -62,7 +62,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE GEO_OPT diff --git a/tests/KG/regtest/kg_gpw_2H2O_md.inp b/tests/KG/regtest/kg_gpw_2H2O_md.inp index 5fddabbb51..8f42505dee 100644 --- a/tests/KG/regtest/kg_gpw_2H2O_md.inp +++ b/tests/KG/regtest/kg_gpw_2H2O_md.inp @@ -65,7 +65,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT 2h2o_md RUN_TYPE MD diff --git a/tests/KG/regtest/kg_gpw_2H2O_pbellp_geoch.inp b/tests/KG/regtest/kg_gpw_2H2O_pbellp_geoch.inp index 10de3cabbf..b56bed3714 100644 --- a/tests/KG/regtest/kg_gpw_2H2O_pbellp_geoch.inp +++ b/tests/KG/regtest/kg_gpw_2H2O_pbellp_geoch.inp @@ -66,7 +66,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE GEO_OPT diff --git a/tests/KG/regtest/kg_gpw_2H2O_ppot.inp b/tests/KG/regtest/kg_gpw_2H2O_ppot.inp index 5df0d508d4..38202c3362 100644 --- a/tests/KG/regtest/kg_gpw_2H2O_ppot.inp +++ b/tests/KG/regtest/kg_gpw_2H2O_ppot.inp @@ -61,7 +61,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE ENERGY_FORCE PRINT_LEVEL MEDIUM diff --git a/tests/KG/regtest/nai-0.inp b/tests/KG/regtest/nai-0.inp index 3f1ed4cc14..f812cd0b49 100644 --- a/tests/KG/regtest/nai-0.inp +++ b/tests/KG/regtest/nai-0.inp @@ -58,7 +58,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT nai RUN_TYPE WFN_OPT diff --git a/tests/KG/regtest/nai-1.inp b/tests/KG/regtest/nai-1.inp index 6070e3114c..8f88ef59e9 100644 --- a/tests/KG/regtest/nai-1.inp +++ b/tests/KG/regtest/nai-1.inp @@ -58,7 +58,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT nai RUN_TYPE MD diff --git a/tests/KG/regtest/nai-2.inp b/tests/KG/regtest/nai-2.inp index ccc0849c91..7833e295a4 100644 --- a/tests/KG/regtest/nai-2.inp +++ b/tests/KG/regtest/nai-2.inp @@ -58,7 +58,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT nai RUN_TYPE MD diff --git a/tests/KG/regtest/nai-3.inp b/tests/KG/regtest/nai-3.inp index 8d1801a1c1..5b87da62a4 100644 --- a/tests/KG/regtest/nai-3.inp +++ b/tests/KG/regtest/nai-3.inp @@ -57,7 +57,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT nai RUN_TYPE WFN_OPT diff --git a/tests/KG/regtest/nai-4.inp b/tests/KG/regtest/nai-4.inp index d22aaef1cd..3078930faa 100644 --- a/tests/KG/regtest/nai-4.inp +++ b/tests/KG/regtest/nai-4.inp @@ -57,7 +57,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT nai RUN_TYPE MD diff --git a/tests/MC/regtest/GEMC_NVT_box1.inp b/tests/MC/regtest/GEMC_NVT_box1.inp index 3025805d8d..607bd5d7b0 100644 --- a/tests/MC/regtest/GEMC_NVT_box1.inp +++ b/tests/MC/regtest/GEMC_NVT_box1.inp @@ -125,7 +125,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O_MC RUN_TYPE MC PRINT_LEVEL LOW diff --git a/tests/MC/regtest/GEMC_NVT_box2.inp b/tests/MC/regtest/GEMC_NVT_box2.inp index 621a3f82c2..ce2d3d75ba 100644 --- a/tests/MC/regtest/GEMC_NVT_box2.inp +++ b/tests/MC/regtest/GEMC_NVT_box2.inp @@ -121,7 +121,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O_MC RUN_TYPE MC PRINT_LEVEL LOW diff --git a/tests/MC/regtest/GEMC_NpT_box1.inp b/tests/MC/regtest/GEMC_NpT_box1.inp index fcfa2203f5..1feda7e9cb 100644 --- a/tests/MC/regtest/GEMC_NpT_box1.inp +++ b/tests/MC/regtest/GEMC_NpT_box1.inp @@ -125,7 +125,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O_MC RUN_TYPE MC PRINT_LEVEL LOW diff --git a/tests/MC/regtest/GEMC_NpT_box2.inp b/tests/MC/regtest/GEMC_NpT_box2.inp index 59d4ccc649..fea05fd2db 100644 --- a/tests/MC/regtest/GEMC_NpT_box2.inp +++ b/tests/MC/regtest/GEMC_NpT_box2.inp @@ -121,7 +121,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O_MC RUN_TYPE MC PRINT_LEVEL LOW diff --git a/tests/MC/regtest/GEMC_swap_box1.inp b/tests/MC/regtest/GEMC_swap_box1.inp index 526c6bdb49..5b92357dc9 100644 --- a/tests/MC/regtest/GEMC_swap_box1.inp +++ b/tests/MC/regtest/GEMC_swap_box1.inp @@ -125,7 +125,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O_MC RUN_TYPE MC PRINT_LEVEL LOW diff --git a/tests/MC/regtest/MC_Fist_box1.inp b/tests/MC/regtest/MC_Fist_box1.inp index 018c6d0d27..1852997ef0 100644 --- a/tests/MC/regtest/MC_Fist_box1.inp +++ b/tests/MC/regtest/MC_Fist_box1.inp @@ -125,7 +125,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O_MC RUN_TYPE MC PRINT_LEVEL LOW diff --git a/tests/MC/regtest/MC_Fist_box2.inp b/tests/MC/regtest/MC_Fist_box2.inp index 71385f8ede..f7b8f010bb 100644 --- a/tests/MC/regtest/MC_Fist_box2.inp +++ b/tests/MC/regtest/MC_Fist_box2.inp @@ -121,7 +121,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O_MC RUN_TYPE MC PRINT_LEVEL LOW diff --git a/tests/MC/regtest/MC_KG.inp b/tests/MC/regtest/MC_KG.inp index d90fb80b1d..124007fe20 100644 --- a/tests/MC/regtest/MC_KG.inp +++ b/tests/MC/regtest/MC_KG.inp @@ -62,7 +62,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT h2o RUN_TYPE MC diff --git a/tests/MC/regtest/MC_QS.inp b/tests/MC/regtest/MC_QS.inp index 5951f8d1e6..86f1cc32b3 100644 --- a/tests/MC/regtest/MC_QS.inp +++ b/tests/MC/regtest/MC_QS.inp @@ -60,7 +60,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O_MC RUN_TYPE MC diff --git a/tests/MC/regtest/bias_template.inp b/tests/MC/regtest/bias_template.inp index aedb84a1cf..4aa56ee08f 100644 --- a/tests/MC/regtest/bias_template.inp +++ b/tests/MC/regtest/bias_template.inp @@ -125,7 +125,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O_MC RUN_TYPE MC PRINT_LEVEL LOW diff --git a/tests/MC/regtest/canonical.inp b/tests/MC/regtest/canonical.inp index fec676bde5..8181c14b72 100644 --- a/tests/MC/regtest/canonical.inp +++ b/tests/MC/regtest/canonical.inp @@ -125,7 +125,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O_MC RUN_TYPE MC PRINT_LEVEL LOW diff --git a/tests/MC/regtest/canonical_bias.inp b/tests/MC/regtest/canonical_bias.inp index 6921c39695..eb362d8d33 100644 --- a/tests/MC/regtest/canonical_bias.inp +++ b/tests/MC/regtest/canonical_bias.inp @@ -125,7 +125,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O_MC RUN_TYPE MC PRINT_LEVEL LOW diff --git a/tests/MC/regtest/virial.inp b/tests/MC/regtest/virial.inp index e8db020fdc..7c84ea6c2e 100644 --- a/tests/MC/regtest/virial.inp +++ b/tests/MC/regtest/virial.inp @@ -78,7 +78,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O_MC RUN_TYPE MC PRINT_LEVEL LOW diff --git a/tests/NEB/regtest-1/2gly_B-NEB.inp b/tests/NEB/regtest-1/2gly_B-NEB.inp index b99c923de0..38f4440987 100644 --- a/tests/NEB/regtest-1/2gly_B-NEB.inp +++ b/tests/NEB/regtest-1/2gly_B-NEB.inp @@ -41,7 +41,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT GLYGLY RUN_TYPE BAND diff --git a/tests/NEB/regtest-1/2gly_CI-NEB.inp b/tests/NEB/regtest-1/2gly_CI-NEB.inp index df0b757d81..8765695bb4 100644 --- a/tests/NEB/regtest-1/2gly_CI-NEB.inp +++ b/tests/NEB/regtest-1/2gly_CI-NEB.inp @@ -41,7 +41,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT GLYGLY RUN_TYPE BAND diff --git a/tests/NEB/regtest-1/2gly_EB-NEB.inp b/tests/NEB/regtest-1/2gly_EB-NEB.inp index 199f23ffdd..ac4acaa8b2 100644 --- a/tests/NEB/regtest-1/2gly_EB-NEB.inp +++ b/tests/NEB/regtest-1/2gly_EB-NEB.inp @@ -41,7 +41,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT GLYGLY RUN_TYPE BAND diff --git a/tests/NEB/regtest-1/2gly_IT-NEB.inp b/tests/NEB/regtest-1/2gly_IT-NEB.inp index 2e691ab4a6..9625542849 100644 --- a/tests/NEB/regtest-1/2gly_IT-NEB.inp +++ b/tests/NEB/regtest-1/2gly_IT-NEB.inp @@ -41,7 +41,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT GLYGLY RUN_TYPE BAND diff --git a/tests/NEB/regtest-2/2gly_DIIS-DNEB.inp b/tests/NEB/regtest-2/2gly_DIIS-DNEB.inp index 3b12c5195c..ece4a69c3d 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-DNEB.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-DNEB.inp @@ -41,7 +41,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT GLYGLY RUN_TYPE BAND diff --git a/tests/NEB/regtest-2/2gly_DIIS-NEB.inp b/tests/NEB/regtest-2/2gly_DIIS-NEB.inp index 7b9db0302f..706ac780f1 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-NEB.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-NEB.inp @@ -41,7 +41,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT GLYGLY RUN_TYPE BAND diff --git a/tests/NEB/regtest-2/2gly_DIIS-OEP-NEB.inp b/tests/NEB/regtest-2/2gly_DIIS-OEP-NEB.inp index 57296774b5..34fae87f80 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-OEP-NEB.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-OEP-NEB.inp @@ -41,7 +41,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT GLYGLY RUN_TYPE BAND diff --git a/tests/NEB/regtest-2/2gly_DIIS-SD-2.inp b/tests/NEB/regtest-2/2gly_DIIS-SD-2.inp index a2bf5ff7d6..50d3ed244a 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-SD-2.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-SD-2.inp @@ -41,7 +41,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT GLYGLY RUN_TYPE BAND diff --git a/tests/NEB/regtest-2/2gly_DIIS-SD-NEB.inp b/tests/NEB/regtest-2/2gly_DIIS-SD-NEB.inp index 80c154d145..8ccafe14c7 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-SD-NEB.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-SD-NEB.inp @@ -41,7 +41,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT GLYGLY RUN_TYPE BAND diff --git a/tests/NEB/regtest-3/2gly_IT-NEB-res.inp b/tests/NEB/regtest-3/2gly_IT-NEB-res.inp index 8d37938d31..ae0dbcb04f 100644 --- a/tests/NEB/regtest-3/2gly_IT-NEB-res.inp +++ b/tests/NEB/regtest-3/2gly_IT-NEB-res.inp @@ -41,7 +41,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT GLYGLY RUN_TYPE BAND diff --git a/tests/NEB/regtest-3/2gly_IT-NEB.inp b/tests/NEB/regtest-3/2gly_IT-NEB.inp index 7edaf18907..d52957ff9f 100644 --- a/tests/NEB/regtest-3/2gly_IT-NEB.inp +++ b/tests/NEB/regtest-3/2gly_IT-NEB.inp @@ -41,7 +41,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT GLYGLY RUN_TYPE BAND diff --git a/tests/QMMM/QS/Ar-qmmm.inp b/tests/QMMM/QS/Ar-qmmm.inp index 429154d2c9..6c6fa9ec93 100644 --- a/tests/QMMM/QS/Ar-qmmm.inp +++ b/tests/QMMM/QS/Ar-qmmm.inp @@ -167,7 +167,6 @@ &END QMMM &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT ar108 RUN_TYPE md diff --git a/tests/QMMM/QS/C4H10-qmmm-gauss.inp b/tests/QMMM/QS/C4H10-qmmm-gauss.inp index dc33f36600..d5461a6d9a 100644 --- a/tests/QMMM/QS/C4H10-qmmm-gauss.inp +++ b/tests/QMMM/QS/C4H10-qmmm-gauss.inp @@ -100,7 +100,6 @@ WARNING duplicate non firstlevel section MM_KIND &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT butane diff --git a/tests/QMMM/QS/qmmm.inp b/tests/QMMM/QS/qmmm.inp index 6688651ec1..cd1bd8b22d 100644 --- a/tests/QMMM/QS/qmmm.inp +++ b/tests/QMMM/QS/qmmm.inp @@ -128,7 +128,6 @@ WARNING duplicate non firstlevel section MM_KIND &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water3 RUN_TYPE MD diff --git a/tests/QMMM/QS/regtest-1/Ar-qmmm.inp b/tests/QMMM/QS/regtest-1/Ar-qmmm.inp index 86d2f4a23e..4a56aaaf31 100644 --- a/tests/QMMM/QS/regtest-1/Ar-qmmm.inp +++ b/tests/QMMM/QS/regtest-1/Ar-qmmm.inp @@ -173,7 +173,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT ar108 RUN_TYPE md diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp index 405270f032..81142615a8 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp @@ -131,7 +131,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 RUN_TYPE DEBUG diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp index 39554ed547..ffec921154 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp @@ -130,7 +130,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp index 551c265338..a3c31039fd 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp @@ -107,7 +107,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT 2H2O RUN_TYPE GEO_OPT diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp index dd7840abb1..ff517f4835 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp @@ -130,7 +130,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp index f3891c94b4..99d39bf912 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp @@ -129,7 +129,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp index 4032de9297..970a436ba0 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp @@ -129,7 +129,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp index 90f323cb12..3ccc2016d7 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp @@ -129,7 +129,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp index dd293dab86..61144f94a6 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp @@ -129,7 +129,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp index 8b213a9663..0c5cf33dd7 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp @@ -130,7 +130,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp index 387ee0dbbb..ce2a9894b4 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp @@ -131,7 +131,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp index 021ebcbdda..bffdce951d 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp @@ -129,7 +129,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp index af91cdb42b..c15c59cd80 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp @@ -130,7 +130,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp index 34effba658..a288f416d3 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp @@ -94,7 +94,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT 2H2O RUN_TYPE GEO_OPT diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp index 39f0318d3a..9a64405316 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp @@ -129,7 +129,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water3 RUN_TYPE MD diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp index dba1894bd6..f75c2abee5 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp @@ -129,7 +129,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water3 RUN_TYPE MD diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp index fe03a04519..a38e20d0c3 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp @@ -129,7 +129,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water3 RUN_TYPE MD diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp index 9dfd519a67..7d58cc8909 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp @@ -129,7 +129,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp index 043ddaacec..a1cd4b04a3 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp @@ -129,7 +129,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp index 245491c5aa..4f0c112f95 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp @@ -75,7 +75,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT 2H2O diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp index d3e5216180..b06543d10b 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp index 9eff20e403..14c5f4ca63 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp index 7658b20dc3..345c16ee7d 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp index 22220032d6..7ce9504b5a 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp index 6f94b5e843..20dd880741 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp index fd7ce616b6..ae177035f4 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp index b880f586a2..2b713e0ca0 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp index 090db95192..db04612350 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp index 3ca7e029b6..c60a02052d 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp index 9bb9835e47..0db7ac7c31 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp index f509d2e630..5ea4215664 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp index 8337065a91..6210b7665b 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp index d1bb881de7..e937714496 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp index c20858d5c0..a700bdcd19 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp index ac403c62e7..858c49f245 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp index f8f7bf9739..6927904a59 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp index 9a27d89749..e9b834ba25 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp index 62619d592b..39fa570d0c 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp index 8f80a7ad74..892f0e2ea9 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp index 96a15416c1..f7dacc87b3 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp index 790b72e714..85d63101ff 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp index 82be660d6f..628ed3269b 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp index e4d206514b..4efc709f39 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp index abd43801b6..866e5f1e98 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp index ad4764d44c..82d089179e 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp index 12fa73e669..a184fceaca 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp index 3d8d5bd090..3a7445e5e4 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp index abe186dcde..2c86325088 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp index 3c7f500c74..545350ba44 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp index e14864e754..d44f86f05a 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp index 3036a5b0dc..5f49a1e409 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp index 9497b06cf8..5f983ed50a 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp index b82d6f0a9f..db768987b7 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp index fec2544c82..262405c950 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp @@ -135,7 +135,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 diff --git a/tests/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp b/tests/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp index 1ac8dc1834..87e314698d 100644 --- a/tests/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp +++ b/tests/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp @@ -113,7 +113,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT undecane diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp index 5ce9a0efdc..0c0e5a0bb5 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp @@ -50,7 +50,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT butane RUN_TYPE WFN_OPT diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp index 10cce48857..2b5d3a49e8 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp @@ -89,7 +89,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT butane diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp index cf59316b31..4dcba59f85 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp @@ -111,7 +111,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT butane diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp index a54ac868d0..8739133e8a 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp @@ -105,7 +105,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT butane diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp index 53d8cf2988..3a398f9cca 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp @@ -119,7 +119,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT butane RUN_TYPE MD diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp index d6f736fe95..35a22b5930 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp @@ -105,7 +105,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT butane diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp index 50ed94dbca..91271b58ae 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp @@ -107,7 +107,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT butane diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp index 32ae04b70d..51df755f9d 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp @@ -103,7 +103,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT butane diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp index 6886cade06..eedc196a63 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp @@ -108,7 +108,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT butane diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp index 287a0bcaa9..0d506b36d9 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp @@ -118,7 +118,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT butane diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp index 49bf163088..8eb3c0ac2e 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp @@ -140,7 +140,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT butane diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp index 744f465178..8eed44c975 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp @@ -105,7 +105,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT butane diff --git a/tests/QMMM/QS/regtest-3/constr.inp b/tests/QMMM/QS/regtest-3/constr.inp index c0f8ec84be..73e1003731 100644 --- a/tests/QMMM/QS/regtest-3/constr.inp +++ b/tests/QMMM/QS/regtest-3/constr.inp @@ -152,7 +152,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT undecane diff --git a/tests/QMMM/QS/regtest-3/constr_hb_mm.inp b/tests/QMMM/QS/regtest-3/constr_hb_mm.inp index 20ac6afe20..a57001bef6 100644 --- a/tests/QMMM/QS/regtest-3/constr_hb_mm.inp +++ b/tests/QMMM/QS/regtest-3/constr_hb_mm.inp @@ -152,7 +152,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT undecane RUN_TYPE MD diff --git a/tests/QMMM/QS/regtest-3/constr_hb_qm.inp b/tests/QMMM/QS/regtest-3/constr_hb_qm.inp index ba06255609..6c67368a8d 100644 --- a/tests/QMMM/QS/regtest-3/constr_hb_qm.inp +++ b/tests/QMMM/QS/regtest-3/constr_hb_qm.inp @@ -152,7 +152,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT undecane RUN_TYPE MD diff --git a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp index 0c8d4f4f23..2a982acf81 100644 --- a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp +++ b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp @@ -427,7 +427,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT silica RUN_TYPE MD diff --git a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp index 88a525c4a7..4dc6506e8f 100644 --- a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp +++ b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp @@ -438,7 +438,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT silica RUN_TYPE MD diff --git a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp index 3185515555..3801289c25 100644 --- a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp +++ b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp @@ -427,7 +427,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT silica diff --git a/tests/QMMM/QS/regtest-3/water_3_dist.inp b/tests/QMMM/QS/regtest-3/water_3_dist.inp index 6631c5cf7a..a714f15207 100644 --- a/tests/QMMM/QS/regtest-3/water_3_dist.inp +++ b/tests/QMMM/QS/regtest-3/water_3_dist.inp @@ -112,7 +112,6 @@ HT -10.511 -2.355 -9.252 MOL2 &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_3 RUN_TYPE MD diff --git a/tests/QMMM/QS/regtest-4/acn-conn-1.inp b/tests/QMMM/QS/regtest-4/acn-conn-1.inp index 4159bb2ec8..4d96610af0 100644 --- a/tests/QMMM/QS/regtest-4/acn-conn-1.inp +++ b/tests/QMMM/QS/regtest-4/acn-conn-1.inp @@ -191,7 +191,6 @@ &END FORCE_EVAL &GLOBAL WALLTIME 600000 - FFTLIB FFTW2 ! PROJECT Rubpy2cn2-re-re-009 PROJECT VERTICAL RUN_TYPE ENERGY diff --git a/tests/QMMM/QS/regtest-4/crys_per_qmmm.inp b/tests/QMMM/QS/regtest-4/crys_per_qmmm.inp index f11986867c..eedf5825ad 100644 --- a/tests/QMMM/QS/regtest-4/crys_per_qmmm.inp +++ b/tests/QMMM/QS/regtest-4/crys_per_qmmm.inp @@ -132,7 +132,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT crystal diff --git a/tests/QMMM/QS/regtest-4/crys_per_qmmm_anal.inp b/tests/QMMM/QS/regtest-4/crys_per_qmmm_anal.inp index 1688182bce..1046803bf1 100644 --- a/tests/QMMM/QS/regtest-4/crys_per_qmmm_anal.inp +++ b/tests/QMMM/QS/regtest-4/crys_per_qmmm_anal.inp @@ -133,7 +133,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT crystal diff --git a/tests/QMMM/QS/regtest-4/crys_per_qmmm_none.inp b/tests/QMMM/QS/regtest-4/crys_per_qmmm_none.inp index 7ac997f925..4383200525 100644 --- a/tests/QMMM/QS/regtest-4/crys_per_qmmm_none.inp +++ b/tests/QMMM/QS/regtest-4/crys_per_qmmm_none.inp @@ -132,7 +132,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT crystal diff --git a/tests/QMMM/QS/regtest-4/crys_per_qmmm_spln.inp b/tests/QMMM/QS/regtest-4/crys_per_qmmm_spln.inp index 4a93c195a0..181c8d360f 100644 --- a/tests/QMMM/QS/regtest-4/crys_per_qmmm_spln.inp +++ b/tests/QMMM/QS/regtest-4/crys_per_qmmm_spln.inp @@ -132,7 +132,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT crystal diff --git a/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp b/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp index 141656b56c..c774bdf916 100644 --- a/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp +++ b/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp @@ -125,7 +125,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT undecane RUN_TYPE GEO_OPT diff --git a/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp b/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp index e2ee5f07c6..6fdbf8c114 100644 --- a/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp +++ b/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp @@ -125,7 +125,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT undecane_all RUN_TYPE WFN_OPT diff --git a/tests/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp b/tests/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp index d40556e785..f50b2c040f 100644 --- a/tests/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp +++ b/tests/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp @@ -146,7 +146,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM PROJECT water3 RUN_TYPE DEBUG diff --git a/tests/QMMM/SE/regtest/h2_dbg_-2.inp b/tests/QMMM/SE/regtest/h2_dbg_-2.inp index a4324dace4..4981f82237 100644 --- a/tests/QMMM/SE/regtest/h2_dbg_-2.inp +++ b/tests/QMMM/SE/regtest/h2_dbg_-2.inp @@ -67,7 +67,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_1 RUN_TYPE ENERGY_FORCE &END GLOBAL diff --git a/tests/QMMM/SE/regtest/h2_dbg_-2_2.inp b/tests/QMMM/SE/regtest/h2_dbg_-2_2.inp index 1217c49dfc..35d3651c6c 100644 --- a/tests/QMMM/SE/regtest/h2_dbg_-2_2.inp +++ b/tests/QMMM/SE/regtest/h2_dbg_-2_2.inp @@ -67,7 +67,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_1 RUN_TYPE ENERGY_FORCE &END GLOBAL diff --git a/tests/QMMM/SE/regtest/h2_dbg_0.inp b/tests/QMMM/SE/regtest/h2_dbg_0.inp index 00fc81245a..b46423f0b4 100644 --- a/tests/QMMM/SE/regtest/h2_dbg_0.inp +++ b/tests/QMMM/SE/regtest/h2_dbg_0.inp @@ -67,7 +67,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_1 RUN_TYPE MD &END GLOBAL diff --git a/tests/QMMM/SE/regtest/h2_dbg_1.inp b/tests/QMMM/SE/regtest/h2_dbg_1.inp index 3fe9adf55f..a550798d60 100644 --- a/tests/QMMM/SE/regtest/h2_dbg_1.inp +++ b/tests/QMMM/SE/regtest/h2_dbg_1.inp @@ -67,7 +67,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_1 RUN_TYPE MD &END GLOBAL diff --git a/tests/QMMM/SE/regtest/mol.inp b/tests/QMMM/SE/regtest/mol.inp index 8c08f2836f..b1439b2741 100644 --- a/tests/QMMM/SE/regtest/mol.inp +++ b/tests/QMMM/SE/regtest/mol.inp @@ -60,7 +60,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT MOL RUN_TYPE MD &END GLOBAL diff --git a/tests/QMMM/SE/regtest/water_3.inp b/tests/QMMM/SE/regtest/water_3.inp index 7878abe8dd..54e63897a5 100644 --- a/tests/QMMM/SE/regtest/water_3.inp +++ b/tests/QMMM/SE/regtest/water_3.inp @@ -55,7 +55,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_1 RUN_TYPE MD &END GLOBAL diff --git a/tests/QMMM/SE/regtest/water_3_NOwalls.inp b/tests/QMMM/SE/regtest/water_3_NOwalls.inp index f0f6cda3fc..c6f3d016d1 100644 --- a/tests/QMMM/SE/regtest/water_3_NOwalls.inp +++ b/tests/QMMM/SE/regtest/water_3_NOwalls.inp @@ -65,7 +65,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_1 RUN_TYPE MD &END GLOBAL diff --git a/tests/QMMM/SE/regtest/water_3_fdbg.inp b/tests/QMMM/SE/regtest/water_3_fdbg.inp index 7f1ae1dc1a..13c94122a1 100644 --- a/tests/QMMM/SE/regtest/water_3_fdbg.inp +++ b/tests/QMMM/SE/regtest/water_3_fdbg.inp @@ -67,7 +67,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_1 #RUN_TYPE MD RUN_TYPE DEBUG diff --git a/tests/QMMM/SE/regtest/water_3_fdbg_inv.inp b/tests/QMMM/SE/regtest/water_3_fdbg_inv.inp index 52f93eb19e..fd40142e82 100644 --- a/tests/QMMM/SE/regtest/water_3_fdbg_inv.inp +++ b/tests/QMMM/SE/regtest/water_3_fdbg_inv.inp @@ -75,7 +75,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_1 #RUN_TYPE MD RUN_TYPE DEBUG diff --git a/tests/QMMM/SE/regtest/water_3_full.inp b/tests/QMMM/SE/regtest/water_3_full.inp index ebfbaf5240..21e4041847 100644 --- a/tests/QMMM/SE/regtest/water_3_full.inp +++ b/tests/QMMM/SE/regtest/water_3_full.inp @@ -79,7 +79,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_1 #RUN_TYPE MD RUN_TYPE GEO_OPT diff --git a/tests/QMMM/SE/regtest/water_3_walls.inp b/tests/QMMM/SE/regtest/water_3_walls.inp index 5561198664..2e796899f9 100644 --- a/tests/QMMM/SE/regtest/water_3_walls.inp +++ b/tests/QMMM/SE/regtest/water_3_walls.inp @@ -68,7 +68,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT water_1 RUN_TYPE MD &END GLOBAL diff --git a/tests/QMMM/SE/regtest/zwitt.inp b/tests/QMMM/SE/regtest/zwitt.inp index 9c63efc3ab..64d72e9458 100644 --- a/tests/QMMM/SE/regtest/zwitt.inp +++ b/tests/QMMM/SE/regtest/zwitt.inp @@ -78,7 +78,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT DEBUG RUN_TYPE MD diff --git a/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp b/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp index 3837e9d3b4..7152590050 100644 --- a/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp +++ b/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp @@ -60,7 +60,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT NH3-G46-EXMM RUN_TYPE md PRINT_LEVEL LOW diff --git a/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp b/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp index bc6c980d59..dbbd625901 100644 --- a/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp +++ b/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp @@ -60,7 +60,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT NH3-G46-EXQM RUN_TYPE md PRINT_LEVEL LOW diff --git a/tests/QMMM/SE/regtest_2/water_colv_excl_mm.inp b/tests/QMMM/SE/regtest_2/water_colv_excl_mm.inp index ee3bf2b2e4..2acb3ad235 100644 --- a/tests/QMMM/SE/regtest_2/water_colv_excl_mm.inp +++ b/tests/QMMM/SE/regtest_2/water_colv_excl_mm.inp @@ -64,7 +64,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT WAT-COLV-EXMM RUN_TYPE MD &END GLOBAL diff --git a/tests/QMMM/SE/regtest_2/water_colv_excl_qm.inp b/tests/QMMM/SE/regtest_2/water_colv_excl_qm.inp index 615f9f12c6..56f70bf76b 100644 --- a/tests/QMMM/SE/regtest_2/water_colv_excl_qm.inp +++ b/tests/QMMM/SE/regtest_2/water_colv_excl_qm.inp @@ -64,7 +64,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT WAT-COLV-EXQM RUN_TYPE MD &END GLOBAL diff --git a/tests/QMMM/SE/regtest_2/water_fixd_excl_mm.inp b/tests/QMMM/SE/regtest_2/water_fixd_excl_mm.inp index b6bf5b05a2..618ee9b32e 100644 --- a/tests/QMMM/SE/regtest_2/water_fixd_excl_mm.inp +++ b/tests/QMMM/SE/regtest_2/water_fixd_excl_mm.inp @@ -60,7 +60,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT WAT-FXD-EXMM RUN_TYPE MD &END GLOBAL diff --git a/tests/QMMM/SE/regtest_2/water_fixd_excl_qm.inp b/tests/QMMM/SE/regtest_2/water_fixd_excl_qm.inp index 9cef58509b..d56cd31a03 100644 --- a/tests/QMMM/SE/regtest_2/water_fixd_excl_qm.inp +++ b/tests/QMMM/SE/regtest_2/water_fixd_excl_qm.inp @@ -60,7 +60,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT WAT-FXD-EXQM RUN_TYPE MD &END GLOBAL diff --git a/tests/QMMM/SE/regtest_2/water_g3x3_excl_mm.inp b/tests/QMMM/SE/regtest_2/water_g3x3_excl_mm.inp index 51b690a6e7..fc76671d1e 100644 --- a/tests/QMMM/SE/regtest_2/water_g3x3_excl_mm.inp +++ b/tests/QMMM/SE/regtest_2/water_g3x3_excl_mm.inp @@ -59,7 +59,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT WAT-G33-EXMM RUN_TYPE MD &END GLOBAL diff --git a/tests/QMMM/SE/regtest_2/water_g3x3_excl_qm.inp b/tests/QMMM/SE/regtest_2/water_g3x3_excl_qm.inp index 3d44a40c8b..3d9c454f87 100644 --- a/tests/QMMM/SE/regtest_2/water_g3x3_excl_qm.inp +++ b/tests/QMMM/SE/regtest_2/water_g3x3_excl_qm.inp @@ -59,7 +59,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT WAT-G33-EXQM RUN_TYPE MD &END GLOBAL diff --git a/tests/QS/2H2O_bsse.inp b/tests/QS/2H2O_bsse.inp index f7a2413744..3cb1fbabea 100644 --- a/tests/QS/2H2O_bsse.inp +++ b/tests/QS/2H2O_bsse.inp @@ -60,7 +60,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE BSSE diff --git a/tests/QS/32H2O-md.inp b/tests/QS/32H2O-md.inp index fb1af176f3..7fe9afa4aa 100644 --- a/tests/QS/32H2O-md.inp +++ b/tests/QS/32H2O-md.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT 32H2O-md RUN_TYPE MD PRINT_LEVEL LOW diff --git a/tests/QS/3H2O_bsse.inp b/tests/QS/3H2O_bsse.inp index 8df908e5e3..7ea8a9c8d9 100644 --- a/tests/QS/3H2O_bsse.inp +++ b/tests/QS/3H2O_bsse.inp @@ -66,7 +66,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE BSSE diff --git a/tests/QS/Ar.inp b/tests/QS/Ar.inp index c697b31985..aef41393fd 100644 --- a/tests/QS/Ar.inp +++ b/tests/QS/Ar.inp @@ -39,7 +39,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/Ar_pao.inp b/tests/QS/Ar_pao.inp index b5aaae4498..b0a1500569 100755 --- a/tests/QS/Ar_pao.inp +++ b/tests/QS/Ar_pao.inp @@ -41,7 +41,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/C.inp b/tests/QS/C.inp index b71865a9eb..7ccdd07225 100644 --- a/tests/QS/C.inp +++ b/tests/QS/C.inp @@ -43,7 +43,6 @@ &END &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL LOW &END GLOBAL diff --git a/tests/QS/CN.inp b/tests/QS/CN.inp index c3dead94b7..7af96c62a1 100644 --- a/tests/QS/CN.inp +++ b/tests/QS/CN.inp @@ -68,7 +68,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE spectra diff --git a/tests/QS/H+-bloechl.inp b/tests/QS/H+-bloechl.inp index a3ebfbf3a7..bfe655b5cc 100644 --- a/tests/QS/H+-bloechl.inp +++ b/tests/QS/H+-bloechl.inp @@ -42,7 +42,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL MEDIUM diff --git a/tests/QS/H2-md-conserve.inp b/tests/QS/H2-md-conserve.inp index 001d2f0e8c..b7ab4f17d4 100644 --- a/tests/QS/H2-md-conserve.inp +++ b/tests/QS/H2-md-conserve.inp @@ -37,7 +37,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT H2-md RUN_TYPE MD diff --git a/tests/QS/H2-md.inp b/tests/QS/H2-md.inp index 97a8f6d1ec..d4e44f8c4c 100644 --- a/tests/QS/H2-md.inp +++ b/tests/QS/H2-md.inp @@ -41,7 +41,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT H2O-md RUN_TYPE MD diff --git a/tests/QS/H2O-32-OT-1.inp b/tests/QS/H2O-32-OT-1.inp index 43339439ee..45f68e9675 100644 --- a/tests/QS/H2O-32-OT-1.inp +++ b/tests/QS/H2O-32-OT-1.inp @@ -142,7 +142,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PRINT_LEVEL LOW &END GLOBAL diff --git a/tests/QS/H2O-32-OT-2.inp b/tests/QS/H2O-32-OT-2.inp index 2753a55911..64172b3ebf 100644 --- a/tests/QS/H2O-32-OT-2.inp +++ b/tests/QS/H2O-32-OT-2.inp @@ -145,7 +145,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PRINT_LEVEL LOW &END GLOBAL diff --git a/tests/QS/H2O-32.inp b/tests/QS/H2O-32.inp index e3e161e3ca..3e6488a065 100644 --- a/tests/QS/H2O-32.inp +++ b/tests/QS/H2O-32.inp @@ -131,7 +131,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/H2O-3x3.inp b/tests/QS/H2O-3x3.inp index f687f699c3..3c9e560d75 100644 --- a/tests/QS/H2O-3x3.inp +++ b/tests/QS/H2O-3x3.inp @@ -130,7 +130,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/H2O-force.inp b/tests/QS/H2O-force.inp index 70a6bcda69..59555299df 100644 --- a/tests/QS/H2O-force.inp +++ b/tests/QS/H2O-force.inp @@ -43,7 +43,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG RUN_TYPE GEO_OPT PRINT_LEVEL LOW diff --git a/tests/QS/H2O-geoopt.inp b/tests/QS/H2O-geoopt.inp index 5f3ebb5597..88f23b3755 100644 --- a/tests/QS/H2O-geoopt.inp +++ b/tests/QS/H2O-geoopt.inp @@ -36,7 +36,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE GEO_OPT diff --git a/tests/QS/H2O-md.inp b/tests/QS/H2O-md.inp index 20bd56ebf9..dff2adc943 100644 --- a/tests/QS/H2O-md.inp +++ b/tests/QS/H2O-md.inp @@ -46,7 +46,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O-md RUN_TYPE MD diff --git a/tests/QS/H2O-meta.inp b/tests/QS/H2O-meta.inp index 1828d43913..bde370bbc4 100644 --- a/tests/QS/H2O-meta.inp +++ b/tests/QS/H2O-meta.inp @@ -36,7 +36,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/H2O.inp b/tests/QS/H2O.inp index f73f093d65..c545b537f8 100644 --- a/tests/QS/H2O.inp +++ b/tests/QS/H2O.inp @@ -49,9 +49,8 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW3 PROJECT H2O - RUN_TYPE MD + RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &MOTION diff --git a/tests/QS/H2O_DB.inp b/tests/QS/H2O_DB.inp index 9157315395..87fc79858e 100644 --- a/tests/QS/H2O_DB.inp +++ b/tests/QS/H2O_DB.inp @@ -40,7 +40,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG RUN_TYPE GEO_OPT PRINT_LEVEL LOW diff --git a/tests/QS/H2O_MC.inp b/tests/QS/H2O_MC.inp index d3de23ee98..6681cb0463 100644 --- a/tests/QS/H2O_MC.inp +++ b/tests/QS/H2O_MC.inp @@ -36,7 +36,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O_MC RUN_TYPE MC diff --git a/tests/QS/H2O_MC_2.inp b/tests/QS/H2O_MC_2.inp index a1cf3ee759..b8d2f604d3 100644 --- a/tests/QS/H2O_MC_2.inp +++ b/tests/QS/H2O_MC_2.inp @@ -39,7 +39,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O_MC RUN_TYPE MC diff --git a/tests/QS/H2O_tddfpt.inp b/tests/QS/H2O_tddfpt.inp index 0bd61c9f22..9beaf47530 100644 --- a/tests/QS/H2O_tddfpt.inp +++ b/tests/QS/H2O_tddfpt.inp @@ -60,7 +60,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE SPECTRA diff --git a/tests/QS/NO2_lsd.inp b/tests/QS/NO2_lsd.inp index af5994c870..3f28e2d86f 100644 --- a/tests/QS/NO2_lsd.inp +++ b/tests/QS/NO2_lsd.inp @@ -44,7 +44,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/O2.inp b/tests/QS/O2.inp index 556830b5ab..5ee174bfaa 100644 --- a/tests/QS/O2.inp +++ b/tests/QS/O2.inp @@ -35,7 +35,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG RUN_TYPE WFN_OPT PRINT_LEVEL LOW diff --git a/tests/QS/benchmark/H2O-1024.inp b/tests/QS/benchmark/H2O-1024.inp index 2ca90d0880..7091713b33 100644 --- a/tests/QS/benchmark/H2O-1024.inp +++ b/tests/QS/benchmark/H2O-1024.inp @@ -3115,7 +3115,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTESSL PROJECT H2O-1024 RUN_TYPE MD PRINT_LEVEL LOW diff --git a/tests/QS/benchmark/H2O-128.inp b/tests/QS/benchmark/H2O-128.inp index f224d410cf..fc4be5f093 100644 --- a/tests/QS/benchmark/H2O-128.inp +++ b/tests/QS/benchmark/H2O-128.inp @@ -427,7 +427,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTESSL PROJECT H2O-128 RUN_TYPE MD PRINT_LEVEL LOW diff --git a/tests/QS/benchmark/H2O-2048.inp b/tests/QS/benchmark/H2O-2048.inp index 3d1c07e00b..a61c41e1fd 100644 --- a/tests/QS/benchmark/H2O-2048.inp +++ b/tests/QS/benchmark/H2O-2048.inp @@ -6187,7 +6187,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTESSL PROJECT H2O-2048 RUN_TYPE MD PRINT_LEVEL LOW diff --git a/tests/QS/benchmark/H2O-256.inp b/tests/QS/benchmark/H2O-256.inp index d1cfde297c..38a167fd99 100644 --- a/tests/QS/benchmark/H2O-256.inp +++ b/tests/QS/benchmark/H2O-256.inp @@ -811,7 +811,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTESSL PROJECT H2O-256 RUN_TYPE MD PRINT_LEVEL LOW diff --git a/tests/QS/benchmark/H2O-32.inp b/tests/QS/benchmark/H2O-32.inp index efcca3539c..f61a7035d3 100644 --- a/tests/QS/benchmark/H2O-32.inp +++ b/tests/QS/benchmark/H2O-32.inp @@ -139,7 +139,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTESSL PROJECT H2O-32 RUN_TYPE MD PRINT_LEVEL LOW diff --git a/tests/QS/benchmark/H2O-4096.inp b/tests/QS/benchmark/H2O-4096.inp index 78dbd50f83..c15e823fdd 100644 --- a/tests/QS/benchmark/H2O-4096.inp +++ b/tests/QS/benchmark/H2O-4096.inp @@ -12331,7 +12331,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTESSL PROJECT H2O-4096 RUN_TYPE MD PRINT_LEVEL LOW diff --git a/tests/QS/benchmark/H2O-512.inp b/tests/QS/benchmark/H2O-512.inp index e900766671..7a7157772f 100644 --- a/tests/QS/benchmark/H2O-512.inp +++ b/tests/QS/benchmark/H2O-512.inp @@ -1579,7 +1579,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTESSL PROJECT H2O-512 RUN_TYPE MD PRINT_LEVEL LOW diff --git a/tests/QS/benchmark/H2O-64.inp b/tests/QS/benchmark/H2O-64.inp index 2fa1e07853..2d2c5df50c 100644 --- a/tests/QS/benchmark/H2O-64.inp +++ b/tests/QS/benchmark/H2O-64.inp @@ -236,7 +236,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTESSL PROJECT H2O-64 RUN_TYPE MD PRINT_LEVEL LOW diff --git a/tests/QS/benchmark/H2O-8192.inp b/tests/QS/benchmark/H2O-8192.inp index de8e0344c0..e34cba2016 100644 --- a/tests/QS/benchmark/H2O-8192.inp +++ b/tests/QS/benchmark/H2O-8192.inp @@ -24620,7 +24620,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTESSL PROJECT H2O-8192 RUN_TYPE MD PRINT_LEVEL LOW diff --git a/tests/QS/dim_6-31Gs_xas.inp b/tests/QS/dim_6-31Gs_xas.inp index f049cdde3c..85e54e1d3f 100644 --- a/tests/QS/dim_6-31Gs_xas.inp +++ b/tests/QS/dim_6-31Gs_xas.inp @@ -73,7 +73,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT xas_6-31Gs RUN_TYPE WFN_OPT diff --git a/tests/QS/molecular_states.inp b/tests/QS/molecular_states.inp index 42569c1435..8aeab01174 100644 --- a/tests/QS/molecular_states.inp +++ b/tests/QS/molecular_states.inp @@ -38,7 +38,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT molecular_states PRINT_LEVEL MEDIUM diff --git a/tests/QS/phaseA.inp b/tests/QS/phaseA.inp index 6dd322d2b3..880a112c1e 100644 --- a/tests/QS/phaseA.inp +++ b/tests/QS/phaseA.inp @@ -167,7 +167,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTESSL PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/pyridine.inp b/tests/QS/pyridine.inp index dd681200df..cd1733eb05 100644 --- a/tests/QS/pyridine.inp +++ b/tests/QS/pyridine.inp @@ -55,7 +55,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT pyridine RUN_TYPE MD diff --git a/tests/QS/regtest-chi-1/H2O-chi-gapw-1.inp b/tests/QS/regtest-chi-1/H2O-chi-gapw-1.inp index 36edeec4d7..d5cbe527a6 100644 --- a/tests/QS/regtest-chi-1/H2O-chi-gapw-1.inp +++ b/tests/QS/regtest-chi-1/H2O-chi-gapw-1.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT H2O-chi-gapw-1 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-chi-1/H2O-chi-gapw-2.inp b/tests/QS/regtest-chi-1/H2O-chi-gapw-2.inp index 28be08efd9..9703544d8d 100644 --- a/tests/QS/regtest-chi-1/H2O-chi-gapw-2.inp +++ b/tests/QS/regtest-chi-1/H2O-chi-gapw-2.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT H2O-chi-gapw-2 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-chi-1/H2O-chi-gpw-1.inp b/tests/QS/regtest-chi-1/H2O-chi-gpw-1.inp index 7def23ea85..b9f57f35bd 100644 --- a/tests/QS/regtest-chi-1/H2O-chi-gpw-1.inp +++ b/tests/QS/regtest-chi-1/H2O-chi-gpw-1.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT H2O-chi-gpw-1 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-chi-1/H2O-chi-gpw-2.inp b/tests/QS/regtest-chi-1/H2O-chi-gpw-2.inp index b77dd7e269..7ab3131c02 100644 --- a/tests/QS/regtest-chi-1/H2O-chi-gpw-2.inp +++ b/tests/QS/regtest-chi-1/H2O-chi-gpw-2.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT H2O-chi-gpw-2 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-chi-1/O2-uks-chi-gapw-1.inp b/tests/QS/regtest-chi-1/O2-uks-chi-gapw-1.inp index 7065a1bc57..9f31e5c2a8 100644 --- a/tests/QS/regtest-chi-1/O2-uks-chi-gapw-1.inp +++ b/tests/QS/regtest-chi-1/O2-uks-chi-gapw-1.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT O2-uks-chi-gpw-1 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-chi-1/O2-uks-chi-gapw-2.inp b/tests/QS/regtest-chi-1/O2-uks-chi-gapw-2.inp index ee32e863d0..b76d77a157 100644 --- a/tests/QS/regtest-chi-1/O2-uks-chi-gapw-2.inp +++ b/tests/QS/regtest-chi-1/O2-uks-chi-gapw-2.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT O2-uks-chi-gpw-2 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-chi-1/O2-uks-chi-gpw-1.inp b/tests/QS/regtest-chi-1/O2-uks-chi-gpw-1.inp index 1fab0ac716..49e87bab56 100644 --- a/tests/QS/regtest-chi-1/O2-uks-chi-gpw-1.inp +++ b/tests/QS/regtest-chi-1/O2-uks-chi-gpw-1.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT O2-uks-chi-gpw-1 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-chi-1/O2-uks-chi-gpw-2.inp b/tests/QS/regtest-chi-1/O2-uks-chi-gpw-2.inp index 9c3e3d34ff..25d364cea1 100644 --- a/tests/QS/regtest-chi-1/O2-uks-chi-gpw-2.inp +++ b/tests/QS/regtest-chi-1/O2-uks-chi-gpw-2.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT O2-uks-chi-gpw-2 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-gapw-1/CO.inp b/tests/QS/regtest-gapw-1/CO.inp index 8642861042..86db14c813 100644 --- a/tests/QS/regtest-gapw-1/CO.inp +++ b/tests/QS/regtest-gapw-1/CO.inp @@ -2,7 +2,6 @@ PROJECT xas_hch_igloiii IOLEVEL MEDIUM - FFTLIB FFTSG RUN_TYPE ENERGY &END diff --git a/tests/QS/regtest-gapw-1/CO_xastpfh.inp b/tests/QS/regtest-gapw-1/CO_xastpfh.inp index 05b50faa12..fe8e2e925d 100644 --- a/tests/QS/regtest-gapw-1/CO_xastpfh.inp +++ b/tests/QS/regtest-gapw-1/CO_xastpfh.inp @@ -2,7 +2,6 @@ PROJECT xas_COfch IOLEVEL MEDIUM - FFTLIB FFTSG RUN_TYPE ENERGY &END diff --git a/tests/QS/regtest-gapw-1/CO_xastphh.inp b/tests/QS/regtest-gapw-1/CO_xastphh.inp index 7701890ac6..3b6d0674ca 100644 --- a/tests/QS/regtest-gapw-1/CO_xastphh.inp +++ b/tests/QS/regtest-gapw-1/CO_xastphh.inp @@ -2,7 +2,6 @@ PROJECT xas_COhch IOLEVEL MEDIUM - FFTLIB FFTSG RUN_TYPE ENERGY &END diff --git a/tests/QS/regtest-gapw-2/C-levelshift.inp b/tests/QS/regtest-gapw-2/C-levelshift.inp index 918b54735c..4063a7242a 100644 --- a/tests/QS/regtest-gapw-2/C-levelshift.inp +++ b/tests/QS/regtest-gapw-2/C-levelshift.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT C PRINT_LEVEL LOW diff --git a/tests/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp b/tests/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp index ab0cb3fdaa..917a0c0bd9 100644 --- a/tests/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp +++ b/tests/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp @@ -44,7 +44,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2 PRINT_LEVEL MEDIUM RUN_TYPE ENERGY diff --git a/tests/QS/regtest-gapw-2/H2-pbe-restart-run.inp b/tests/QS/regtest-gapw-2/H2-pbe-restart-run.inp index 3a5ee722b5..fb8c569d9c 100644 --- a/tests/QS/regtest-gapw-2/H2-pbe-restart-run.inp +++ b/tests/QS/regtest-gapw-2/H2-pbe-restart-run.inp @@ -48,7 +48,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2 PRINT_LEVEL MEDIUM RUN_TYPE ENERGY diff --git a/tests/QS/regtest-gapw-2/Li-ROKS.inp b/tests/QS/regtest-gapw-2/Li-ROKS.inp index 24f3d52e0e..5c4a9e3c3d 100644 --- a/tests/QS/regtest-gapw-2/Li-ROKS.inp +++ b/tests/QS/regtest-gapw-2/Li-ROKS.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT Li PRINT_LEVEL LOW diff --git a/tests/QS/regtest-gapw-2/NO2-ROKS.inp b/tests/QS/regtest-gapw-2/NO2-ROKS.inp index f3e4008918..e75d784f2a 100644 --- a/tests/QS/regtest-gapw-2/NO2-ROKS.inp +++ b/tests/QS/regtest-gapw-2/NO2-ROKS.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT NO2 RUN_TYPE GEO_OPT diff --git a/tests/QS/regtest-gapw-3/CO.inp b/tests/QS/regtest-gapw-3/CO.inp index 8642861042..86db14c813 100644 --- a/tests/QS/regtest-gapw-3/CO.inp +++ b/tests/QS/regtest-gapw-3/CO.inp @@ -2,7 +2,6 @@ PROJECT xas_hch_igloiii IOLEVEL MEDIUM - FFTLIB FFTSG RUN_TYPE ENERGY &END diff --git a/tests/QS/regtest-gapw-3/CO_xastpval.inp b/tests/QS/regtest-gapw-3/CO_xastpval.inp index 387c0e41a6..3088f95027 100644 --- a/tests/QS/regtest-gapw-3/CO_xastpval.inp +++ b/tests/QS/regtest-gapw-3/CO_xastpval.inp @@ -2,7 +2,6 @@ PROJECT xas_COhch IOLEVEL MEDIUM - FFTLIB FFTSG RUN_TYPE ENERGY &END diff --git a/tests/QS/regtest-gapw-3/CO_xastpxhh.inp b/tests/QS/regtest-gapw-3/CO_xastpxhh.inp index 2456801560..09973ec16f 100644 --- a/tests/QS/regtest-gapw-3/CO_xastpxhh.inp +++ b/tests/QS/regtest-gapw-3/CO_xastpxhh.inp @@ -2,7 +2,6 @@ PROJECT xas_COxhch IOLEVEL MEDIUM - FFTLIB FFTSG RUN_TYPE ENERGY &END diff --git a/tests/QS/regtest-gapw-4/CO.inp b/tests/QS/regtest-gapw-4/CO.inp index 8642861042..86db14c813 100644 --- a/tests/QS/regtest-gapw-4/CO.inp +++ b/tests/QS/regtest-gapw-4/CO.inp @@ -2,7 +2,6 @@ PROJECT xas_hch_igloiii IOLEVEL MEDIUM - FFTLIB FFTSG RUN_TYPE ENERGY &END diff --git a/tests/QS/regtest-gapw-4/CO_xastpxfh.inp b/tests/QS/regtest-gapw-4/CO_xastpxfh.inp index d78961e6ff..00226047a0 100644 --- a/tests/QS/regtest-gapw-4/CO_xastpxfh.inp +++ b/tests/QS/regtest-gapw-4/CO_xastpxfh.inp @@ -2,7 +2,6 @@ PROJECT xas_COxfch IOLEVEL MEDIUM - FFTLIB FFTSG RUN_TYPE ENERGY &END diff --git a/tests/QS/regtest-gapw/H-gapw-all.inp b/tests/QS/regtest-gapw/H-gapw-all.inp index 1d60065396..9f356341be 100644 --- a/tests/QS/regtest-gapw/H-gapw-all.inp +++ b/tests/QS/regtest-gapw/H-gapw-all.inp @@ -55,7 +55,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT gapw_all_pade RUN_TYPE ENERGY diff --git a/tests/QS/regtest-gapw/H2O-gapw-all.inp b/tests/QS/regtest-gapw/H2O-gapw-all.inp index 1b7ef87ad8..45184593df 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all.inp @@ -55,7 +55,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT gapw_all_pade PRINT_LEVEL MEDIUM diff --git a/tests/QS/regtest-gapw/H2O-gapw-gth.inp b/tests/QS/regtest-gapw/H2O-gapw-gth.inp index dc7bc0d6e8..c858cecc33 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-gth.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-gth.inp @@ -55,7 +55,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT gapw_gth_pade PRINT_LEVEL MEDIUM diff --git a/tests/QS/regtest-gapw/H2O-gapwxc-gth.inp b/tests/QS/regtest-gapw/H2O-gapwxc-gth.inp index c9d2e86704..fc1fd8184d 100644 --- a/tests/QS/regtest-gapw/H2O-gapwxc-gth.inp +++ b/tests/QS/regtest-gapw/H2O-gapwxc-gth.inp @@ -58,7 +58,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT gapwXC_gth_pade RUN_TYPE ENERGY diff --git a/tests/QS/regtest-gapw/H2S-gapw.inp b/tests/QS/regtest-gapw/H2S-gapw.inp index 0061f90daf..6a519af425 100644 --- a/tests/QS/regtest-gapw/H2S-gapw.inp +++ b/tests/QS/regtest-gapw/H2S-gapw.inp @@ -47,7 +47,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2S PRINT_LEVEL MEDIUM diff --git a/tests/QS/regtest-gapw/HF_gapw_all_LB.inp b/tests/QS/regtest-gapw/HF_gapw_all_LB.inp index e002c3b03d..d5c70f0892 100644 --- a/tests/QS/regtest-gapw/HF_gapw_all_LB.inp +++ b/tests/QS/regtest-gapw/HF_gapw_all_LB.inp @@ -61,7 +61,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG RUN_TYPE WFN_OPT PRINT_LEVEL MEDIUM diff --git a/tests/QS/regtest-gapw/He2-all-md.inp b/tests/QS/regtest-gapw/He2-all-md.inp index ae08ecd7d2..b1abd47d95 100644 --- a/tests/QS/regtest-gapw/He2-all-md.inp +++ b/tests/QS/regtest-gapw/He2-all-md.inp @@ -60,7 +60,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT gapw_all_pade RUN_TYPE MD diff --git a/tests/QS/regtest-gapw/He2-all.inp b/tests/QS/regtest-gapw/He2-all.inp index b444c741db..c237d83f1d 100644 --- a/tests/QS/regtest-gapw/He2-all.inp +++ b/tests/QS/regtest-gapw/He2-all.inp @@ -62,7 +62,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT gapw_all_pade RUN_TYPE ENERGY diff --git a/tests/QS/regtest-gapw/OF_gapw_all_lsd_LB.inp b/tests/QS/regtest-gapw/OF_gapw_all_lsd_LB.inp index 512bc1cdbb..ff2064553b 100644 --- a/tests/QS/regtest-gapw/OF_gapw_all_lsd_LB.inp +++ b/tests/QS/regtest-gapw/OF_gapw_all_lsd_LB.inp @@ -61,7 +61,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG RUN_TYPE WFN_OPT PRINT_LEVEL MEDIUM diff --git a/tests/QS/regtest-gpw-1/Ar-10.inp b/tests/QS/regtest-gpw-1/Ar-10.inp index 50772075f8..4b1657dce5 100644 --- a/tests/QS/regtest-gpw-1/Ar-10.inp +++ b/tests/QS/regtest-gpw-1/Ar-10.inp @@ -42,7 +42,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-gpw-1/Ar-11.inp b/tests/QS/regtest-gpw-1/Ar-11.inp index 5bd1fe48d2..02d97966b5 100644 --- a/tests/QS/regtest-gpw-1/Ar-11.inp +++ b/tests/QS/regtest-gpw-1/Ar-11.inp @@ -42,7 +42,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-gpw-1/Ar-2.inp b/tests/QS/regtest-gpw-1/Ar-2.inp index c2fa286c14..8c7a7790b4 100644 --- a/tests/QS/regtest-gpw-1/Ar-2.inp +++ b/tests/QS/regtest-gpw-1/Ar-2.inp @@ -40,7 +40,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-gpw-1/Ar-3.inp b/tests/QS/regtest-gpw-1/Ar-3.inp index 8fd15fd50d..79008163d9 100644 --- a/tests/QS/regtest-gpw-1/Ar-3.inp +++ b/tests/QS/regtest-gpw-1/Ar-3.inp @@ -38,7 +38,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-gpw-1/Ar-4.inp b/tests/QS/regtest-gpw-1/Ar-4.inp index efa230f3fa..adff2d4677 100644 --- a/tests/QS/regtest-gpw-1/Ar-4.inp +++ b/tests/QS/regtest-gpw-1/Ar-4.inp @@ -39,7 +39,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-gpw-1/Ar-5.inp b/tests/QS/regtest-gpw-1/Ar-5.inp index 127030a0af..5b47b1e99e 100644 --- a/tests/QS/regtest-gpw-1/Ar-5.inp +++ b/tests/QS/regtest-gpw-1/Ar-5.inp @@ -43,7 +43,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-gpw-1/Ar-6.inp b/tests/QS/regtest-gpw-1/Ar-6.inp index 696512cad3..ec92fe9df7 100644 --- a/tests/QS/regtest-gpw-1/Ar-6.inp +++ b/tests/QS/regtest-gpw-1/Ar-6.inp @@ -38,7 +38,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-gpw-1/Ar-7.inp b/tests/QS/regtest-gpw-1/Ar-7.inp index 4b7af04d87..b8112894f0 100644 --- a/tests/QS/regtest-gpw-1/Ar-7.inp +++ b/tests/QS/regtest-gpw-1/Ar-7.inp @@ -38,7 +38,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-gpw-1/Ar-8.inp b/tests/QS/regtest-gpw-1/Ar-8.inp index 3dd4853bc0..d80396c223 100644 --- a/tests/QS/regtest-gpw-1/Ar-8.inp +++ b/tests/QS/regtest-gpw-1/Ar-8.inp @@ -38,7 +38,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-gpw-1/Ar-9.inp b/tests/QS/regtest-gpw-1/Ar-9.inp index ceb3d18bd0..acd2517454 100644 --- a/tests/QS/regtest-gpw-1/Ar-9.inp +++ b/tests/QS/regtest-gpw-1/Ar-9.inp @@ -42,7 +42,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-gpw-1/Ar.inp b/tests/QS/regtest-gpw-1/Ar.inp index 88448247a9..a521661883 100644 --- a/tests/QS/regtest-gpw-1/Ar.inp +++ b/tests/QS/regtest-gpw-1/Ar.inp @@ -39,7 +39,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-gpw-1/H2.inp b/tests/QS/regtest-gpw-1/H2.inp index 648725c23e..ef77aab513 100644 --- a/tests/QS/regtest-gpw-1/H2.inp +++ b/tests/QS/regtest-gpw-1/H2.inp @@ -38,7 +38,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-gpw-1/H2O-Harris-Debug-NoSCF.inp b/tests/QS/regtest-gpw-1/H2O-Harris-Debug-NoSCF.inp index 1c15b445d2..1a1131e504 100644 --- a/tests/QS/regtest-gpw-1/H2O-Harris-Debug-NoSCF.inp +++ b/tests/QS/regtest-gpw-1/H2O-Harris-Debug-NoSCF.inp @@ -43,7 +43,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE DEBUG diff --git a/tests/QS/regtest-gpw-1/H2O-Harris-Debug-SCF.inp b/tests/QS/regtest-gpw-1/H2O-Harris-Debug-SCF.inp index 75685f3e07..63cc70f8ae 100644 --- a/tests/QS/regtest-gpw-1/H2O-Harris-Debug-SCF.inp +++ b/tests/QS/regtest-gpw-1/H2O-Harris-Debug-SCF.inp @@ -42,7 +42,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE DEBUG diff --git a/tests/QS/regtest-gpw-1/H2O-MD-harris.inp b/tests/QS/regtest-gpw-1/H2O-MD-harris.inp index 421ec3d88d..06f002e69b 100644 --- a/tests/QS/regtest-gpw-1/H2O-MD-harris.inp +++ b/tests/QS/regtest-gpw-1/H2O-MD-harris.inp @@ -41,7 +41,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-1/H2O-fixed.inp b/tests/QS/regtest-gpw-1/H2O-fixed.inp index 3db1537db7..9058e0024e 100644 --- a/tests/QS/regtest-gpw-1/H2O-fixed.inp +++ b/tests/QS/regtest-gpw-1/H2O-fixed.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE GEO_OPT PRINT_LEVEL LOW diff --git a/tests/QS/regtest-gpw-1/H2O-geoopt.inp b/tests/QS/regtest-gpw-1/H2O-geoopt.inp index 5d8c4ef7cc..c66297e6af 100644 --- a/tests/QS/regtest-gpw-1/H2O-geoopt.inp +++ b/tests/QS/regtest-gpw-1/H2O-geoopt.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE GEO_OPT diff --git a/tests/QS/regtest-gpw-1/H2O-harris.inp b/tests/QS/regtest-gpw-1/H2O-harris.inp index 5cb097156d..a48b6d4673 100644 --- a/tests/QS/regtest-gpw-1/H2O-harris.inp +++ b/tests/QS/regtest-gpw-1/H2O-harris.inp @@ -43,7 +43,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE GEO_OPT diff --git a/tests/QS/regtest-gpw-1/H2O-tddfpt-saop.inp b/tests/QS/regtest-gpw-1/H2O-tddfpt-saop.inp index b91b5ec9cc..0f46f52eab 100644 --- a/tests/QS/regtest-gpw-1/H2O-tddfpt-saop.inp +++ b/tests/QS/regtest-gpw-1/H2O-tddfpt-saop.inp @@ -66,7 +66,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE SPECTRA diff --git a/tests/QS/regtest-gpw-1/H2O_tddfpt.inp b/tests/QS/regtest-gpw-1/H2O_tddfpt.inp index b27ab053b1..3731ad60c2 100644 --- a/tests/QS/regtest-gpw-1/H2O_tddfpt.inp +++ b/tests/QS/regtest-gpw-1/H2O_tddfpt.inp @@ -63,7 +63,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE ELECTRONIC_SPECTRA diff --git a/tests/QS/regtest-gpw-1/K2.inp b/tests/QS/regtest-gpw-1/K2.inp index 2634307dc0..70c184f29b 100644 --- a/tests/QS/regtest-gpw-1/K2.inp +++ b/tests/QS/regtest-gpw-1/K2.inp @@ -38,7 +38,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-gpw-1/NO2_lsd.inp b/tests/QS/regtest-gpw-1/NO2_lsd.inp index 5ca7e258b4..16f720f5d1 100644 --- a/tests/QS/regtest-gpw-1/NO2_lsd.inp +++ b/tests/QS/regtest-gpw-1/NO2_lsd.inp @@ -41,7 +41,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-gpw-1/pyridine.inp b/tests/QS/regtest-gpw-1/pyridine.inp index d5ce0c6651..0b50bb1408 100644 --- a/tests/QS/regtest-gpw-1/pyridine.inp +++ b/tests/QS/regtest-gpw-1/pyridine.inp @@ -58,7 +58,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT pyridine PRINT_LEVEL MEDIUM diff --git a/tests/QS/regtest-gpw-2/Ar-12.inp b/tests/QS/regtest-gpw-2/Ar-12.inp index b918416c5c..1321c869e2 100644 --- a/tests/QS/regtest-gpw-2/Ar-12.inp +++ b/tests/QS/regtest-gpw-2/Ar-12.inp @@ -41,7 +41,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-gpw-2/Ar-13.inp b/tests/QS/regtest-gpw-2/Ar-13.inp index 66d2abd499..f7e7b37866 100644 --- a/tests/QS/regtest-gpw-2/Ar-13.inp +++ b/tests/QS/regtest-gpw-2/Ar-13.inp @@ -41,7 +41,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-gpw-2/H2-vib.inp b/tests/QS/regtest-gpw-2/H2-vib.inp index 7244279dec..2642e3346d 100644 --- a/tests/QS/regtest-gpw-2/H2-vib.inp +++ b/tests/QS/regtest-gpw-2/H2-vib.inp @@ -34,7 +34,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2 # RUN_TYPE GEO_OPT RUN_TYPE VIBRATIONAL_ANALYSIS diff --git a/tests/QS/regtest-gpw-2/H2O-2.inp b/tests/QS/regtest-gpw-2/H2O-2.inp index 08ce8c7213..52f4cf971f 100644 --- a/tests/QS/regtest-gpw-2/H2O-2.inp +++ b/tests/QS/regtest-gpw-2/H2O-2.inp @@ -38,7 +38,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-2/H2O-3.inp b/tests/QS/regtest-gpw-2/H2O-3.inp index c8b40a9b10..92ef3013b6 100644 --- a/tests/QS/regtest-gpw-2/H2O-3.inp +++ b/tests/QS/regtest-gpw-2/H2O-3.inp @@ -38,7 +38,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-2/H2O-4.inp b/tests/QS/regtest-gpw-2/H2O-4.inp index ed62e4805d..c021e85d1e 100644 --- a/tests/QS/regtest-gpw-2/H2O-4.inp +++ b/tests/QS/regtest-gpw-2/H2O-4.inp @@ -38,7 +38,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-2/H2O-meta.inp b/tests/QS/regtest-gpw-2/H2O-meta.inp index cccb798af4..694d15262e 100644 --- a/tests/QS/regtest-gpw-2/H2O-meta.inp +++ b/tests/QS/regtest-gpw-2/H2O-meta.inp @@ -53,7 +53,6 @@ &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-2/H2O-meta_coord.inp b/tests/QS/regtest-gpw-2/H2O-meta_coord.inp index 552c51f63a..8266fdd190 100644 --- a/tests/QS/regtest-gpw-2/H2O-meta_coord.inp +++ b/tests/QS/regtest-gpw-2/H2O-meta_coord.inp @@ -46,7 +46,6 @@ &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT FULL RUN_TYPE MD PRINT_LEVEL LOW diff --git a/tests/QS/regtest-gpw-2/H2O-meta_coord_1.inp b/tests/QS/regtest-gpw-2/H2O-meta_coord_1.inp index dba119a01d..831843f6af 100644 --- a/tests/QS/regtest-gpw-2/H2O-meta_coord_1.inp +++ b/tests/QS/regtest-gpw-2/H2O-meta_coord_1.inp @@ -46,7 +46,6 @@ &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT HALF_1 RUN_TYPE MD PRINT_LEVEL LOW diff --git a/tests/QS/regtest-gpw-2/H2O-meta_coord_2.inp b/tests/QS/regtest-gpw-2/H2O-meta_coord_2.inp index 26604cf8f1..14b8eeb8a2 100644 --- a/tests/QS/regtest-gpw-2/H2O-meta_coord_2.inp +++ b/tests/QS/regtest-gpw-2/H2O-meta_coord_2.inp @@ -46,7 +46,6 @@ &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT HALF_2 RUN_TYPE MD PRINT_LEVEL LOW diff --git a/tests/QS/regtest-gpw-2/H2O-meta_kinds.inp b/tests/QS/regtest-gpw-2/H2O-meta_kinds.inp index e3ae38e174..29a5af315a 100644 --- a/tests/QS/regtest-gpw-2/H2O-meta_kinds.inp +++ b/tests/QS/regtest-gpw-2/H2O-meta_kinds.inp @@ -46,7 +46,6 @@ &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-2/H2O-meta_res0.inp b/tests/QS/regtest-gpw-2/H2O-meta_res0.inp index 8fb44c6631..a2f53b2507 100644 --- a/tests/QS/regtest-gpw-2/H2O-meta_res0.inp +++ b/tests/QS/regtest-gpw-2/H2O-meta_res0.inp @@ -53,7 +53,6 @@ &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-2/H2O-meta_res1.inp b/tests/QS/regtest-gpw-2/H2O-meta_res1.inp index 57169b6db6..a862a79f27 100644 --- a/tests/QS/regtest-gpw-2/H2O-meta_res1.inp +++ b/tests/QS/regtest-gpw-2/H2O-meta_res1.inp @@ -52,7 +52,6 @@ &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-2/H2O-meta_res2.inp b/tests/QS/regtest-gpw-2/H2O-meta_res2.inp index 95e141235d..fdfecbf0a6 100644 --- a/tests/QS/regtest-gpw-2/H2O-meta_res2.inp +++ b/tests/QS/regtest-gpw-2/H2O-meta_res2.inp @@ -52,7 +52,6 @@ &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-2/H2O-meta_res3.inp b/tests/QS/regtest-gpw-2/H2O-meta_res3.inp index 95e141235d..fdfecbf0a6 100644 --- a/tests/QS/regtest-gpw-2/H2O-meta_res3.inp +++ b/tests/QS/regtest-gpw-2/H2O-meta_res3.inp @@ -52,7 +52,6 @@ &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-2/H2O-tpss.inp b/tests/QS/regtest-gpw-2/H2O-tpss.inp index b83da8bd88..5dba98973e 100644 --- a/tests/QS/regtest-gpw-2/H2O-tpss.inp +++ b/tests/QS/regtest-gpw-2/H2O-tpss.inp @@ -48,7 +48,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL MEDIUM diff --git a/tests/QS/regtest-gpw-2/H2O-tpss_new.inp b/tests/QS/regtest-gpw-2/H2O-tpss_new.inp index 8afb1a0037..1c694e09fe 100644 --- a/tests/QS/regtest-gpw-2/H2O-tpss_new.inp +++ b/tests/QS/regtest-gpw-2/H2O-tpss_new.inp @@ -49,7 +49,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE ENERGY diff --git a/tests/QS/regtest-gpw-2/ZrO.inp b/tests/QS/regtest-gpw-2/ZrO.inp index 3b3a83967d..02968563dc 100644 --- a/tests/QS/regtest-gpw-2/ZrO.inp +++ b/tests/QS/regtest-gpw-2/ZrO.inp @@ -37,7 +37,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-gpw-2/dir1/C.inp b/tests/QS/regtest-gpw-2/dir1/C.inp index 7bd98e6c02..4266ce58af 100644 --- a/tests/QS/regtest-gpw-2/dir1/C.inp +++ b/tests/QS/regtest-gpw-2/dir1/C.inp @@ -41,7 +41,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PRINT_LEVEL LOW &END GLOBAL diff --git a/tests/QS/regtest-gpw-3/2H2O_bsse.inp b/tests/QS/regtest-gpw-3/2H2O_bsse.inp index 15701d1d60..3a367ae625 100644 --- a/tests/QS/regtest-gpw-3/2H2O_bsse.inp +++ b/tests/QS/regtest-gpw-3/2H2O_bsse.inp @@ -60,7 +60,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE BSSE diff --git a/tests/QS/regtest-gpw-3/3H2O_bsse.inp b/tests/QS/regtest-gpw-3/3H2O_bsse.inp index 52eeec7a99..43cc1909b1 100644 --- a/tests/QS/regtest-gpw-3/3H2O_bsse.inp +++ b/tests/QS/regtest-gpw-3/3H2O_bsse.inp @@ -66,7 +66,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE BSSE diff --git a/tests/QS/regtest-gpw-3/CH3OH.inp b/tests/QS/regtest-gpw-3/CH3OH.inp index d4ae4c0d6e..086c45a3a2 100644 --- a/tests/QS/regtest-gpw-3/CH3OH.inp +++ b/tests/QS/regtest-gpw-3/CH3OH.inp @@ -85,7 +85,6 @@ H 0.8395 -1.0657 0.0000 &END &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT CH3OH PRINT_LEVEL LOW &END GLOBAL diff --git a/tests/QS/regtest-gpw-3/CN-lowdin.inp b/tests/QS/regtest-gpw-3/CN-lowdin.inp index 014e5cc968..ec4e42784b 100644 --- a/tests/QS/regtest-gpw-3/CN-lowdin.inp +++ b/tests/QS/regtest-gpw-3/CN-lowdin.inp @@ -41,7 +41,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL MEDIUM diff --git a/tests/QS/regtest-gpw-3/CN.inp b/tests/QS/regtest-gpw-3/CN.inp index ab29d65e6d..de728e3e23 100644 --- a/tests/QS/regtest-gpw-3/CN.inp +++ b/tests/QS/regtest-gpw-3/CN.inp @@ -37,7 +37,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL MEDIUM diff --git a/tests/QS/regtest-gpw-3/H+-bloechl.inp b/tests/QS/regtest-gpw-3/H+-bloechl.inp index 3dab47b5ff..dc12c50c0e 100644 --- a/tests/QS/regtest-gpw-3/H+-bloechl.inp +++ b/tests/QS/regtest-gpw-3/H+-bloechl.inp @@ -43,7 +43,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL MEDIUM diff --git a/tests/QS/regtest-gpw-3/H+.TI.inp b/tests/QS/regtest-gpw-3/H+.TI.inp index 0afff10390..8072e6cac4 100644 --- a/tests/QS/regtest-gpw-3/H+.TI.inp +++ b/tests/QS/regtest-gpw-3/H+.TI.inp @@ -42,7 +42,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL MEDIUM diff --git a/tests/QS/regtest-gpw-3/H+.inp b/tests/QS/regtest-gpw-3/H+.inp index 5e7ecebfaf..d9c65dea2f 100644 --- a/tests/QS/regtest-gpw-3/H+.inp +++ b/tests/QS/regtest-gpw-3/H+.inp @@ -42,7 +42,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL MEDIUM diff --git a/tests/QS/regtest-gpw-3/H+solv1.inp b/tests/QS/regtest-gpw-3/H+solv1.inp index e3136be63a..703effc986 100644 --- a/tests/QS/regtest-gpw-3/H+solv1.inp +++ b/tests/QS/regtest-gpw-3/H+solv1.inp @@ -53,7 +53,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL MEDIUM RUN_TYPE DEBUG diff --git a/tests/QS/regtest-gpw-3/H-ROKS.inp b/tests/QS/regtest-gpw-3/H-ROKS.inp index 6c5ef4eca8..bf2b6dff35 100644 --- a/tests/QS/regtest-gpw-3/H-ROKS.inp +++ b/tests/QS/regtest-gpw-3/H-ROKS.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT H PRINT_LEVEL LOW diff --git a/tests/QS/regtest-gpw-3/H2O-ata.inp b/tests/QS/regtest-gpw-3/H2O-ata.inp index d62a53638f..1380d466f2 100644 --- a/tests/QS/regtest-gpw-3/H2O-ata.inp +++ b/tests/QS/regtest-gpw-3/H2O-ata.inp @@ -38,7 +38,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-3/H2O-bloechl-Spl.inp b/tests/QS/regtest-gpw-3/H2O-bloechl-Spl.inp index 04b19ed204..5f471f96db 100644 --- a/tests/QS/regtest-gpw-3/H2O-bloechl-Spl.inp +++ b/tests/QS/regtest-gpw-3/H2O-bloechl-Spl.inp @@ -46,7 +46,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-3/H2O-bloechl-restraint.inp b/tests/QS/regtest-gpw-3/H2O-bloechl-restraint.inp index 238ae405e3..5709bca793 100644 --- a/tests/QS/regtest-gpw-3/H2O-bloechl-restraint.inp +++ b/tests/QS/regtest-gpw-3/H2O-bloechl-restraint.inp @@ -47,7 +47,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-3/H2O-bloechl.inp b/tests/QS/regtest-gpw-3/H2O-bloechl.inp index 1ad2bc1b19..ad6c12d9ef 100644 --- a/tests/QS/regtest-gpw-3/H2O-bloechl.inp +++ b/tests/QS/regtest-gpw-3/H2O-bloechl.inp @@ -47,7 +47,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-3/H2O-langevin-1.inp b/tests/QS/regtest-gpw-3/H2O-langevin-1.inp index c441d8ef7e..9d021b0862 100644 --- a/tests/QS/regtest-gpw-3/H2O-langevin-1.inp +++ b/tests/QS/regtest-gpw-3/H2O-langevin-1.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-3/H2O-langevin-2.inp b/tests/QS/regtest-gpw-3/H2O-langevin-2.inp index 02270b101b..e9dcdf2442 100644 --- a/tests/QS/regtest-gpw-3/H2O-langevin-2.inp +++ b/tests/QS/regtest-gpw-3/H2O-langevin-2.inp @@ -38,7 +38,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-3/H2O-ref-1.inp b/tests/QS/regtest-gpw-3/H2O-ref-1.inp index 962bfcf359..f59126165e 100644 --- a/tests/QS/regtest-gpw-3/H2O-ref-1.inp +++ b/tests/QS/regtest-gpw-3/H2O-ref-1.inp @@ -45,7 +45,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-3/H2O-ref-2.inp b/tests/QS/regtest-gpw-3/H2O-ref-2.inp index faafcd8121..f4352648a9 100644 --- a/tests/QS/regtest-gpw-3/H2O-ref-2.inp +++ b/tests/QS/regtest-gpw-3/H2O-ref-2.inp @@ -45,7 +45,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-3/H2O-solv.inp b/tests/QS/regtest-gpw-3/H2O-solv.inp index d3fc5ce5d0..71eb2aeeee 100644 --- a/tests/QS/regtest-gpw-3/H2O-solv.inp +++ b/tests/QS/regtest-gpw-3/H2O-solv.inp @@ -57,7 +57,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-3/H2O-xc_none.inp b/tests/QS/regtest-gpw-3/H2O-xc_none.inp index 569f77727c..b464bef3f9 100644 --- a/tests/QS/regtest-gpw-3/H2O-xc_none.inp +++ b/tests/QS/regtest-gpw-3/H2O-xc_none.inp @@ -38,7 +38,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE GEO_OPT diff --git a/tests/QS/regtest-gpw-3/He2H-.inp b/tests/QS/regtest-gpw-3/He2H-.inp index 24752f4a99..7403b20f0c 100644 --- a/tests/QS/regtest-gpw-3/He2H-.inp +++ b/tests/QS/regtest-gpw-3/He2H-.inp @@ -49,7 +49,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL MEDIUM diff --git a/tests/QS/regtest-gpw-3/He2H-bloechl-md.inp b/tests/QS/regtest-gpw-3/He2H-bloechl-md.inp index 7917510d35..e55a95f45f 100644 --- a/tests/QS/regtest-gpw-3/He2H-bloechl-md.inp +++ b/tests/QS/regtest-gpw-3/He2H-bloechl-md.inp @@ -49,7 +49,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-3/He2H-bloechl.inp b/tests/QS/regtest-gpw-3/He2H-bloechl.inp index d53fc5eebf..410fa6184d 100644 --- a/tests/QS/regtest-gpw-3/He2H-bloechl.inp +++ b/tests/QS/regtest-gpw-3/He2H-bloechl.inp @@ -48,7 +48,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL MEDIUM diff --git a/tests/QS/regtest-gpw-3/N-ROKS.inp b/tests/QS/regtest-gpw-3/N-ROKS.inp index f21ce0a1d8..34381de94b 100644 --- a/tests/QS/regtest-gpw-3/N-ROKS.inp +++ b/tests/QS/regtest-gpw-3/N-ROKS.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT N PRINT_LEVEL LOW diff --git a/tests/QS/regtest-gpw-3/O2-ROKS.inp b/tests/QS/regtest-gpw-3/O2-ROKS.inp index 946fe8e90d..cad0410d77 100644 --- a/tests/QS/regtest-gpw-3/O2-ROKS.inp +++ b/tests/QS/regtest-gpw-3/O2-ROKS.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT O2 RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-3/rsgrid-dist-1.inp b/tests/QS/regtest-gpw-3/rsgrid-dist-1.inp index 7ef102e37e..6926dc2189 100644 --- a/tests/QS/regtest-gpw-3/rsgrid-dist-1.inp +++ b/tests/QS/regtest-gpw-3/rsgrid-dist-1.inp @@ -47,7 +47,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-gpw-4/C2H4-meta.inp b/tests/QS/regtest-gpw-4/C2H4-meta.inp index 043fb0fcef..0a2e61c994 100644 --- a/tests/QS/regtest-gpw-4/C2H4-meta.inp +++ b/tests/QS/regtest-gpw-4/C2H4-meta.inp @@ -65,7 +65,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT C2H4 RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-4/Cu.inp b/tests/QS/regtest-gpw-4/Cu.inp index 46ad590bec..b166947711 100644 --- a/tests/QS/regtest-gpw-4/Cu.inp +++ b/tests/QS/regtest-gpw-4/Cu.inp @@ -44,7 +44,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL MEDIUM diff --git a/tests/QS/regtest-gpw-4/H2-geo-1.inp b/tests/QS/regtest-gpw-4/H2-geo-1.inp index b281c3d122..445e238e97 100644 --- a/tests/QS/regtest-gpw-4/H2-geo-1.inp +++ b/tests/QS/regtest-gpw-4/H2-geo-1.inp @@ -35,7 +35,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE GEO_OPT diff --git a/tests/QS/regtest-gpw-4/H2-geo-2.inp b/tests/QS/regtest-gpw-4/H2-geo-2.inp index 879dd180b5..0ab2a3c02d 100644 --- a/tests/QS/regtest-gpw-4/H2-geo-2.inp +++ b/tests/QS/regtest-gpw-4/H2-geo-2.inp @@ -35,7 +35,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE GEO_OPT diff --git a/tests/QS/regtest-gpw-4/H2-geo-3.inp b/tests/QS/regtest-gpw-4/H2-geo-3.inp index 1ed34aad90..ae3e11c808 100644 --- a/tests/QS/regtest-gpw-4/H2-geo-3.inp +++ b/tests/QS/regtest-gpw-4/H2-geo-3.inp @@ -35,7 +35,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE GEO_OPT diff --git a/tests/QS/regtest-gpw-4/H2-geo-4.inp b/tests/QS/regtest-gpw-4/H2-geo-4.inp index e7b9df5d03..94497e2c2a 100644 --- a/tests/QS/regtest-gpw-4/H2-geo-4.inp +++ b/tests/QS/regtest-gpw-4/H2-geo-4.inp @@ -36,7 +36,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE GEO_OPT diff --git a/tests/QS/regtest-gpw-4/H2O+SC.inp b/tests/QS/regtest-gpw-4/H2O+SC.inp index 6955f59cdc..128358aa37 100644 --- a/tests/QS/regtest-gpw-4/H2O+SC.inp +++ b/tests/QS/regtest-gpw-4/H2O+SC.inp @@ -47,7 +47,6 @@ &END &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-4/H2O-5.inp b/tests/QS/regtest-gpw-4/H2O-5.inp index e14f8f56f4..790c88587d 100644 --- a/tests/QS/regtest-gpw-4/H2O-5.inp +++ b/tests/QS/regtest-gpw-4/H2O-5.inp @@ -38,7 +38,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-4/H2O-6.inp b/tests/QS/regtest-gpw-4/H2O-6.inp index b09d4b8704..f25e66e083 100644 --- a/tests/QS/regtest-gpw-4/H2O-6.inp +++ b/tests/QS/regtest-gpw-4/H2O-6.inp @@ -39,7 +39,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL LOW diff --git a/tests/QS/regtest-gpw-4/H2O-7.inp b/tests/QS/regtest-gpw-4/H2O-7.inp index b147f7f824..899643f9fd 100644 --- a/tests/QS/regtest-gpw-4/H2O-7.inp +++ b/tests/QS/regtest-gpw-4/H2O-7.inp @@ -38,7 +38,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-4/H2O-debug-1.inp b/tests/QS/regtest-gpw-4/H2O-debug-1.inp index 56b199f043..fe347a3d15 100644 --- a/tests/QS/regtest-gpw-4/H2O-debug-1.inp +++ b/tests/QS/regtest-gpw-4/H2O-debug-1.inp @@ -38,7 +38,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE DEBUG diff --git a/tests/QS/regtest-gpw-4/H2O-debug-2.inp b/tests/QS/regtest-gpw-4/H2O-debug-2.inp index 74ffe4b1ea..1bbedec130 100644 --- a/tests/QS/regtest-gpw-4/H2O-debug-2.inp +++ b/tests/QS/regtest-gpw-4/H2O-debug-2.inp @@ -38,7 +38,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE md diff --git a/tests/QS/regtest-gpw-4/H2O-debug-3.inp b/tests/QS/regtest-gpw-4/H2O-debug-3.inp index c799fce22a..1835530813 100644 --- a/tests/QS/regtest-gpw-4/H2O-debug-3.inp +++ b/tests/QS/regtest-gpw-4/H2O-debug-3.inp @@ -38,7 +38,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE md diff --git a/tests/QS/regtest-gpw-4/H2O-debug-4.inp b/tests/QS/regtest-gpw-4/H2O-debug-4.inp index 3cd3d30e47..1defcb06f9 100644 --- a/tests/QS/regtest-gpw-4/H2O-debug-4.inp +++ b/tests/QS/regtest-gpw-4/H2O-debug-4.inp @@ -45,7 +45,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE md diff --git a/tests/QS/regtest-gpw-4/H2O-meta_g.inp b/tests/QS/regtest-gpw-4/H2O-meta_g.inp index c2cd6b5bb4..96a0ef6856 100644 --- a/tests/QS/regtest-gpw-4/H2O-meta_g.inp +++ b/tests/QS/regtest-gpw-4/H2O-meta_g.inp @@ -65,7 +65,6 @@ &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-4/spin_restraint.inp b/tests/QS/regtest-gpw-4/spin_restraint.inp index 2aadba1b37..b15efd451b 100644 --- a/tests/QS/regtest-gpw-4/spin_restraint.inp +++ b/tests/QS/regtest-gpw-4/spin_restraint.inp @@ -55,7 +55,6 @@ &END &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD ! RUN_TYPE ENERGY diff --git a/tests/QS/regtest-gpw-4/test-pdb.inp b/tests/QS/regtest-gpw-4/test-pdb.inp index 4b2cf873c6..f95e289520 100644 --- a/tests/QS/regtest-gpw-4/test-pdb.inp +++ b/tests/QS/regtest-gpw-4/test-pdb.inp @@ -1,6 +1,5 @@ &GLOBAL PROGRAM_NAME CP2K - FFTLIB FFTSG PRINT_LEVEL LOW PROJECT all-qm RUN_TYPE MD diff --git a/tests/QS/regtest-hfx/CH-hfx-md-2.inp b/tests/QS/regtest-hfx/CH-hfx-md-2.inp index 6fa59b4d63..2da5545b15 100644 --- a/tests/QS/regtest-hfx/CH-hfx-md-2.inp +++ b/tests/QS/regtest-hfx/CH-hfx-md-2.inp @@ -47,7 +47,6 @@ &END FORCE_EVAL &GLOBAL # TRACE - FFTLIB FFTSG PROJECT gapw_all_pade RUN_TYPE MD PRINT_LEVEL MEDIUM diff --git a/tests/QS/regtest-hfx/CH-hfx-md.inp b/tests/QS/regtest-hfx/CH-hfx-md.inp index 7754ef0721..4f33052e83 100644 --- a/tests/QS/regtest-hfx/CH-hfx-md.inp +++ b/tests/QS/regtest-hfx/CH-hfx-md.inp @@ -47,7 +47,6 @@ &END FORCE_EVAL &GLOBAL # TRACE - FFTLIB FFTSG PROJECT gapw_all_pade RUN_TYPE MD PRINT_LEVEL MEDIUM diff --git a/tests/QS/regtest-hfx/CH-hfx-pbc-md.inp b/tests/QS/regtest-hfx/CH-hfx-pbc-md.inp index 82e819d2d6..970408f720 100644 --- a/tests/QS/regtest-hfx/CH-hfx-pbc-md.inp +++ b/tests/QS/regtest-hfx/CH-hfx-pbc-md.inp @@ -50,7 +50,6 @@ &END FORCE_EVAL &GLOBAL # TRACE - FFTLIB FFTSG PROJECT gapw_all_pade RUN_TYPE MD PRINT_LEVEL MEDIUM diff --git a/tests/QS/regtest-hfx/H2O-hfx-1.inp b/tests/QS/regtest-hfx/H2O-hfx-1.inp index 314dc30454..183edc0524 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-1.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-1.inp @@ -51,7 +51,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT gapw_all_pade PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hfx/H2O-hfx-2.inp b/tests/QS/regtest-hfx/H2O-hfx-2.inp index d59e02bd4a..00937974de 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-2.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-2.inp @@ -52,7 +52,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT gapw_all_pade PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hfx/H2O-hfx-3.inp b/tests/QS/regtest-hfx/H2O-hfx-3.inp index 78006370f5..3d21480a50 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-3.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-3.inp @@ -54,7 +54,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT gapw_all_pade PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hfx/H2O-hfx-dist.inp b/tests/QS/regtest-hfx/H2O-hfx-dist.inp index 884cb047e6..c6179d4b24 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-dist.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-dist.inp @@ -54,7 +54,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT gapw_all_pade PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hybrid/CH3-hybrid-HSE06-lsd.inp b/tests/QS/regtest-hybrid/CH3-hybrid-HSE06-lsd.inp index 10b12ffa31..7d3044d891 100644 --- a/tests/QS/regtest-hybrid/CH3-hybrid-HSE06-lsd.inp +++ b/tests/QS/regtest-hybrid/CH3-hybrid-HSE06-lsd.inp @@ -69,7 +69,6 @@ &END FORCE_EVAL &GLOBAL # TRACE - FFTLIB FFTSG PROJECT gapw_all_pade PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hybrid/CH3-hybrid-b3lyp-lsd-g03.inp b/tests/QS/regtest-hybrid/CH3-hybrid-b3lyp-lsd-g03.inp index dc7ef097c2..58006b5733 100644 --- a/tests/QS/regtest-hybrid/CH3-hybrid-b3lyp-lsd-g03.inp +++ b/tests/QS/regtest-hybrid/CH3-hybrid-b3lyp-lsd-g03.inp @@ -72,7 +72,6 @@ &END FORCE_EVAL &GLOBAL # TRACE - FFTLIB FFTSG PROJECT gapw_all_pade PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hybrid/CH3-hybrid-handh-lsd.inp b/tests/QS/regtest-hybrid/CH3-hybrid-handh-lsd.inp index ff1f7768f1..1bf7ff00ee 100644 --- a/tests/QS/regtest-hybrid/CH3-hybrid-handh-lsd.inp +++ b/tests/QS/regtest-hybrid/CH3-hybrid-handh-lsd.inp @@ -61,7 +61,6 @@ &END FORCE_EVAL &GLOBAL # TRACE - FFTLIB FFTSG PROJECT gapw_all_pade PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hybrid/CH3-hybrid-handhlyp-lsd.inp b/tests/QS/regtest-hybrid/CH3-hybrid-handhlyp-lsd.inp index d5bb980a21..2598d9f6a8 100644 --- a/tests/QS/regtest-hybrid/CH3-hybrid-handhlyp-lsd.inp +++ b/tests/QS/regtest-hybrid/CH3-hybrid-handhlyp-lsd.inp @@ -61,7 +61,6 @@ &END FORCE_EVAL &GLOBAL # TRACE - FFTLIB FFTSG PROJECT gapw_all_pade PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hybrid/CH3-hybrid-pbe0-lsd.inp b/tests/QS/regtest-hybrid/CH3-hybrid-pbe0-lsd.inp index 0192fa3ac5..622862c430 100644 --- a/tests/QS/regtest-hybrid/CH3-hybrid-pbe0-lsd.inp +++ b/tests/QS/regtest-hybrid/CH3-hybrid-pbe0-lsd.inp @@ -59,7 +59,6 @@ &END FORCE_EVAL &GLOBAL # TRACE - FFTLIB FFTSG PROJECT gapw_all_pade PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp-g03.inp b/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp-g03.inp index 403df4f5af..43057c90c4 100644 --- a/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp-g03.inp +++ b/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp-g03.inp @@ -67,7 +67,6 @@ &END FORCE_EVAL &GLOBAL # TRACE - FFTLIB FFTSG PROJECT gapw_all_pade PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp.inp b/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp.inp index bc9da231af..8bbea136c3 100644 --- a/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp.inp +++ b/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp.inp @@ -67,7 +67,6 @@ &END FORCE_EVAL &GLOBAL # TRACE - FFTLIB FFTSG PROJECT gapw_all_pade PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hybrid/H2O-hybrid-bhandh.inp b/tests/QS/regtest-hybrid/H2O-hybrid-bhandh.inp index bf1642a839..22335e0aac 100644 --- a/tests/QS/regtest-hybrid/H2O-hybrid-bhandh.inp +++ b/tests/QS/regtest-hybrid/H2O-hybrid-bhandh.inp @@ -60,7 +60,6 @@ &END FORCE_EVAL &GLOBAL # TRACE - FFTLIB FFTSG PROJECT gapw_all_pade PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hybrid/H2O-hybrid-bhandhlyp.inp b/tests/QS/regtest-hybrid/H2O-hybrid-bhandhlyp.inp index 5125adbcf6..f95ec735c7 100644 --- a/tests/QS/regtest-hybrid/H2O-hybrid-bhandhlyp.inp +++ b/tests/QS/regtest-hybrid/H2O-hybrid-bhandhlyp.inp @@ -60,7 +60,6 @@ &END FORCE_EVAL &GLOBAL # TRACE - FFTLIB FFTSG PROJECT gapw_all_pade PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hybrid/H2O-hybrid-pbe0.inp b/tests/QS/regtest-hybrid/H2O-hybrid-pbe0.inp index e40b01e841..7dad133909 100644 --- a/tests/QS/regtest-hybrid/H2O-hybrid-pbe0.inp +++ b/tests/QS/regtest-hybrid/H2O-hybrid-pbe0.inp @@ -58,7 +58,6 @@ &END FORCE_EVAL &GLOBAL # TRACE - FFTLIB FFTSG PROJECT gapw_all_pade PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hybrid/NE-hybrid-HSE03-lda.inp b/tests/QS/regtest-hybrid/NE-hybrid-HSE03-lda.inp index c0f79095b3..62259783db 100644 --- a/tests/QS/regtest-hybrid/NE-hybrid-HSE03-lda.inp +++ b/tests/QS/regtest-hybrid/NE-hybrid-HSE03-lda.inp @@ -63,7 +63,6 @@ &END FORCE_EVAL &GLOBAL # TRACE - FFTLIB FFTSG PROJECT gapw_all_pade PRINT_LEVEL MEDIUM # RUN_TYPE ENERGY diff --git a/tests/QS/regtest-hybrid/NE-hybrid-HSE06-lda.inp b/tests/QS/regtest-hybrid/NE-hybrid-HSE06-lda.inp index 56a541db46..45ef61b402 100644 --- a/tests/QS/regtest-hybrid/NE-hybrid-HSE06-lda.inp +++ b/tests/QS/regtest-hybrid/NE-hybrid-HSE06-lda.inp @@ -61,7 +61,6 @@ &END FORCE_EVAL &GLOBAL # TRACE - FFTLIB FFTSG PROJECT gapw_all_pade PRINT_LEVEL MEDIUM RUN_TYPE ENERGY diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-1.inp b/tests/QS/regtest-nmr-1/H2O-NMR-1.inp index 3c58c7f594..d8e3b73aca 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-1.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-1.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT H2O-NMR-1 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-10.inp b/tests/QS/regtest-nmr-1/H2O-NMR-10.inp index 80915107d1..178533a22c 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-10.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-10.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT H2O-NMR-7 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-11.inp b/tests/QS/regtest-nmr-1/H2O-NMR-11.inp index af19a83b29..eb24205366 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-11.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-11.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT H2O-NMR-8 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-12.inp b/tests/QS/regtest-nmr-1/H2O-NMR-12.inp index a51464efcd..2d708a291b 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-12.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-12.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT H2O-NMR-9 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-2.inp b/tests/QS/regtest-nmr-1/H2O-NMR-2.inp index 0a1e1953ca..c7453b484a 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-2.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-2.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT H2O-NMR-2 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-3.inp b/tests/QS/regtest-nmr-1/H2O-NMR-3.inp index 3723408d6e..fe6162387b 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-3.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-3.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT H2O-NMR-3 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-4.inp b/tests/QS/regtest-nmr-1/H2O-NMR-4.inp index 8541765bea..3edf9ffd12 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-4.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-4.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT H2O-NMR-4 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-5.inp b/tests/QS/regtest-nmr-1/H2O-NMR-5.inp index 0d9928a713..17ada1f188 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-5.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-5.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT H2O-NMR-5 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-6.inp b/tests/QS/regtest-nmr-1/H2O-NMR-6.inp index d1335eef4e..a3672303a9 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-6.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-6.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT H2O-NMR-6 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-7.inp b/tests/QS/regtest-nmr-1/H2O-NMR-7.inp index 788decf024..9c25284de8 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-7.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-7.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT H2O-NMR-7 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-8.inp b/tests/QS/regtest-nmr-1/H2O-NMR-8.inp index 9b0533f829..8da301f7ba 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-8.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-8.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT H2O-NMR-8 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-9.inp b/tests/QS/regtest-nmr-1/H2O-NMR-9.inp index 29e9a69c36..d549242793 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-9.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-9.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT H2O-NMR-9 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-nmr-2/He_nmr_full.inp b/tests/QS/regtest-nmr-2/He_nmr_full.inp index 993274870d..a86c81c395 100644 --- a/tests/QS/regtest-nmr-2/He_nmr_full.inp +++ b/tests/QS/regtest-nmr-2/He_nmr_full.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT HE-1 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-nmr-3/ch2o-nmr-nics-1.inp b/tests/QS/regtest-nmr-3/ch2o-nmr-nics-1.inp index 0d0e9fec0e..257ce296ef 100644 --- a/tests/QS/regtest-nmr-3/ch2o-nmr-nics-1.inp +++ b/tests/QS/regtest-nmr-3/ch2o-nmr-nics-1.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT ch2o-nmr-nics-1 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-nmr-3/h2o-nmr-nics-1.inp b/tests/QS/regtest-nmr-3/h2o-nmr-nics-1.inp index a480cb1a6d..7a2838e2ba 100644 --- a/tests/QS/regtest-nmr-3/h2o-nmr-nics-1.inp +++ b/tests/QS/regtest-nmr-3/h2o-nmr-nics-1.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT h2o-nmr-nics-1 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-1.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-1.inp index 823d0c5b85..ece3467488 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-1.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-1.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT O2-uks-nmr-1 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-10.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-10.inp index e41064d1d7..606a932e15 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-10.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-10.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT O2-uks-nmr-10 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-11.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-11.inp index 1be4e8f9df..e2ff3411eb 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-11.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-11.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT O2-uks-nmr-11 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-12.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-12.inp index 99b982f8a5..50aa848f19 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-12.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-12.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT O2-uks-nmr-12 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-2.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-2.inp index eecb3dc588..822de11838 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-2.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-2.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT O2-uks-nmr-2 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-3.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-3.inp index a28128994a..9ffdcc4cae 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-3.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-3.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT O2-uks-nmr-3 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-4.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-4.inp index f9715e9cbf..4672698ebd 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-4.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-4.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT O2-uks-nmr-4 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-5.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-5.inp index 90d9e3b8d5..cb2538d40a 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-5.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-5.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT O2-uks-nmr-5 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-6.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-6.inp index c48ef5aed7..f0e6837909 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-6.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-6.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT O2-uks-nmr-6 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-7.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-7.inp index 3d422cb1d0..5a23b422f3 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-7.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-7.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT O2-uks-nmr-7 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-8.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-8.inp index 1d008f15bb..f536951a0c 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-8.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-8.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT O2-uks-nmr-8 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-9.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-9.inp index 13051bd153..73c2550563 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-9.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-9.inp @@ -1,5 +1,4 @@ &GLOBAL - FFTLIB FFTSG PROJECT O2-uks-nmr-9 PRINT_LEVEL LOW RUN_TYPE LINEAR_RESPONSE diff --git a/tests/QS/regtest-ot-1/Ar-14.inp b/tests/QS/regtest-ot-1/Ar-14.inp index d8ff132750..c6b0673582 100644 --- a/tests/QS/regtest-ot-1/Ar-14.inp +++ b/tests/QS/regtest-ot-1/Ar-14.inp @@ -36,7 +36,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-ot-1/Ar-15.inp b/tests/QS/regtest-ot-1/Ar-15.inp index bc1b336860..71b90ee290 100644 --- a/tests/QS/regtest-ot-1/Ar-15.inp +++ b/tests/QS/regtest-ot-1/Ar-15.inp @@ -36,7 +36,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-ot-1/Ar-16.inp b/tests/QS/regtest-ot-1/Ar-16.inp index d8ff132750..c6b0673582 100644 --- a/tests/QS/regtest-ot-1/Ar-16.inp +++ b/tests/QS/regtest-ot-1/Ar-16.inp @@ -36,7 +36,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-ot-1/Ar-17.inp b/tests/QS/regtest-ot-1/Ar-17.inp index fec68c650b..9c50651e5e 100644 --- a/tests/QS/regtest-ot-1/Ar-17.inp +++ b/tests/QS/regtest-ot-1/Ar-17.inp @@ -38,7 +38,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-ot-1/Ar-18.inp b/tests/QS/regtest-ot-1/Ar-18.inp index d8ff132750..c6b0673582 100644 --- a/tests/QS/regtest-ot-1/Ar-18.inp +++ b/tests/QS/regtest-ot-1/Ar-18.inp @@ -36,7 +36,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-ot-1/Ar-19.inp b/tests/QS/regtest-ot-1/Ar-19.inp index f6ba507990..45fca56b13 100644 --- a/tests/QS/regtest-ot-1/Ar-19.inp +++ b/tests/QS/regtest-ot-1/Ar-19.inp @@ -36,7 +36,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-ot-1/Ar-20.inp b/tests/QS/regtest-ot-1/Ar-20.inp index d8ff132750..c6b0673582 100644 --- a/tests/QS/regtest-ot-1/Ar-20.inp +++ b/tests/QS/regtest-ot-1/Ar-20.inp @@ -36,7 +36,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-ot-1/Ar-21.inp b/tests/QS/regtest-ot-1/Ar-21.inp index 25a08529be..d78161912a 100644 --- a/tests/QS/regtest-ot-1/Ar-21.inp +++ b/tests/QS/regtest-ot-1/Ar-21.inp @@ -37,7 +37,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-ot-1/H2-1.inp b/tests/QS/regtest-ot-1/H2-1.inp index ee8d127c88..97fca110b3 100644 --- a/tests/QS/regtest-ot-1/H2-1.inp +++ b/tests/QS/regtest-ot-1/H2-1.inp @@ -39,7 +39,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O &END GLOBAL diff --git a/tests/QS/regtest-ot-1/H2-2.inp b/tests/QS/regtest-ot-1/H2-2.inp index 8fc3831503..0b0b5d3efa 100644 --- a/tests/QS/regtest-ot-1/H2-2.inp +++ b/tests/QS/regtest-ot-1/H2-2.inp @@ -39,7 +39,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O &END GLOBAL diff --git a/tests/QS/regtest-ot-1/H2-3.inp b/tests/QS/regtest-ot-1/H2-3.inp index 1ca960f607..bb134dadff 100644 --- a/tests/QS/regtest-ot-1/H2-3.inp +++ b/tests/QS/regtest-ot-1/H2-3.inp @@ -39,7 +39,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O &END GLOBAL diff --git a/tests/QS/regtest-ot-1/H2O-10.inp b/tests/QS/regtest-ot-1/H2O-10.inp index d0b7385d1c..280415ebe1 100644 --- a/tests/QS/regtest-ot-1/H2O-10.inp +++ b/tests/QS/regtest-ot-1/H2O-10.inp @@ -46,7 +46,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-1/H2O-7.inp b/tests/QS/regtest-ot-1/H2O-7.inp index 2fbca58a86..428a6602b1 100644 --- a/tests/QS/regtest-ot-1/H2O-7.inp +++ b/tests/QS/regtest-ot-1/H2O-7.inp @@ -42,7 +42,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-1/H2O-8.inp b/tests/QS/regtest-ot-1/H2O-8.inp index e8d4238cee..c5d5db896c 100644 --- a/tests/QS/regtest-ot-1/H2O-8.inp +++ b/tests/QS/regtest-ot-1/H2O-8.inp @@ -47,7 +47,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-1/H2O-9.inp b/tests/QS/regtest-ot-1/H2O-9.inp index 1d7c53b6b2..1592095135 100644 --- a/tests/QS/regtest-ot-1/H2O-9.inp +++ b/tests/QS/regtest-ot-1/H2O-9.inp @@ -46,7 +46,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-1/H2O-OT-1.inp b/tests/QS/regtest-ot-1/H2O-OT-1.inp index fa580e6dc2..46429386c2 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-1.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-1.inp @@ -41,7 +41,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-ot-1/H2O-OT-2.inp b/tests/QS/regtest-ot-1/H2O-OT-2.inp index e35cd747be..f55ac74dee 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-2.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-2.inp @@ -42,7 +42,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-ot-1/H2O-OT-3.inp b/tests/QS/regtest-ot-1/H2O-OT-3.inp index e97a52900e..d8afae6b68 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-3.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-3.inp @@ -42,7 +42,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-ot-1/H2O-OT-4.inp b/tests/QS/regtest-ot-1/H2O-OT-4.inp index 5c2f36c223..d770054035 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-4.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-4.inp @@ -41,7 +41,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-ot-1/H2O-OT-5.inp b/tests/QS/regtest-ot-1/H2O-OT-5.inp index b7c137ba5c..640e0ab3d9 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-5.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-5.inp @@ -42,7 +42,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-1/H2O-OT-ASPC-1.inp b/tests/QS/regtest-ot-1/H2O-OT-ASPC-1.inp index cac147c92d..dfb86e55dd 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-1.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-1.inp @@ -43,7 +43,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-ot-1/H2O-OT-ASPC-2.inp b/tests/QS/regtest-ot-1/H2O-OT-ASPC-2.inp index c3d34781b5..d2b1a52496 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-2.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-2.inp @@ -44,7 +44,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-ot-1/H2O-OT-ASPC-3.inp b/tests/QS/regtest-ot-1/H2O-OT-ASPC-3.inp index 21f9c68e4c..61f15cdb48 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-3.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-3.inp @@ -44,7 +44,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-ot-1/H2O-OT-ASPC-4.inp b/tests/QS/regtest-ot-1/H2O-OT-ASPC-4.inp index f05a487596..d35a8196a0 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-4.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-4.inp @@ -51,7 +51,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-ot-1/H2O-OT-ASPC-5.inp b/tests/QS/regtest-ot-1/H2O-OT-ASPC-5.inp index 7ddec3377e..1362d22bef 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-5.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-5.inp @@ -56,7 +56,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-ot-1/H2O-OT-ASPC-6.inp b/tests/QS/regtest-ot-1/H2O-OT-ASPC-6.inp index 9527fd6c6c..a6ffba90b0 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-6.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-6.inp @@ -51,7 +51,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-ot-1/H2O-bs_input.inp b/tests/QS/regtest-ot-1/H2O-bs_input.inp index 08ae7279fc..69619cccf9 100644 --- a/tests/QS/regtest-ot-1/H2O-bs_input.inp +++ b/tests/QS/regtest-ot-1/H2O-bs_input.inp @@ -76,7 +76,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-ot-1/H2O.inp b/tests/QS/regtest-ot-1/H2O.inp index 662bcb04cb..4027251268 100644 --- a/tests/QS/regtest-ot-1/H2O.inp +++ b/tests/QS/regtest-ot-1/H2O.inp @@ -39,7 +39,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-ot-2/H-1.inp b/tests/QS/regtest-ot-2/H-1.inp index 1381870104..37f19fe34d 100644 --- a/tests/QS/regtest-ot-2/H-1.inp +++ b/tests/QS/regtest-ot-2/H-1.inp @@ -36,7 +36,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-2/H-2.inp b/tests/QS/regtest-ot-2/H-2.inp index 0f0696ad01..aecde23d0b 100644 --- a/tests/QS/regtest-ot-2/H-2.inp +++ b/tests/QS/regtest-ot-2/H-2.inp @@ -36,7 +36,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-2/H2O-1.inp b/tests/QS/regtest-ot-2/H2O-1.inp index 63aacf2df0..2db509964e 100644 --- a/tests/QS/regtest-ot-2/H2O-1.inp +++ b/tests/QS/regtest-ot-2/H2O-1.inp @@ -43,7 +43,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL MEDIUM diff --git a/tests/QS/regtest-ot-2/H2O-dist-1.inp b/tests/QS/regtest-ot-2/H2O-dist-1.inp index 36f8237a2f..e8ced9b4cb 100644 --- a/tests/QS/regtest-ot-2/H2O-dist-1.inp +++ b/tests/QS/regtest-ot-2/H2O-dist-1.inp @@ -40,7 +40,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-ot-2/H2O-dist-2.inp b/tests/QS/regtest-ot-2/H2O-dist-2.inp index 0c7f5a268e..5591bbd13d 100644 --- a/tests/QS/regtest-ot-2/H2O-dist-2.inp +++ b/tests/QS/regtest-ot-2/H2O-dist-2.inp @@ -40,7 +40,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-ot-2/H2O-dist-3.inp b/tests/QS/regtest-ot-2/H2O-dist-3.inp index 0a09ec0ce3..5958419538 100644 --- a/tests/QS/regtest-ot-2/H2O-dist-3.inp +++ b/tests/QS/regtest-ot-2/H2O-dist-3.inp @@ -43,7 +43,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-ot-2/H2O-dist-4.inp b/tests/QS/regtest-ot-2/H2O-dist-4.inp index 0be5a50bb3..0e5854ed0c 100644 --- a/tests/QS/regtest-ot-2/H2O-dist-4.inp +++ b/tests/QS/regtest-ot-2/H2O-dist-4.inp @@ -43,7 +43,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-ot-2/H2O-dist-5.inp b/tests/QS/regtest-ot-2/H2O-dist-5.inp index dd69037768..e27873f7e7 100644 --- a/tests/QS/regtest-ot-2/H2O-dist-5.inp +++ b/tests/QS/regtest-ot-2/H2O-dist-5.inp @@ -46,7 +46,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-ot-2/H2O-sic-ad-1.inp b/tests/QS/regtest-ot-2/H2O-sic-ad-1.inp index cb892e45dc..f50aa33d39 100644 --- a/tests/QS/regtest-ot-2/H2O-sic-ad-1.inp +++ b/tests/QS/regtest-ot-2/H2O-sic-ad-1.inp @@ -45,7 +45,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL MEDIUM diff --git a/tests/QS/regtest-ot-2/H2O-sic-ad-2.inp b/tests/QS/regtest-ot-2/H2O-sic-ad-2.inp index ca836683ae..7dccce5050 100644 --- a/tests/QS/regtest-ot-2/H2O-sic-ad-2.inp +++ b/tests/QS/regtest-ot-2/H2O-sic-ad-2.inp @@ -46,7 +46,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL MEDIUM diff --git a/tests/QS/regtest-ot-2/H2O.inp b/tests/QS/regtest-ot-2/H2O.inp index fffd7cf9fa..2ab843dddc 100644 --- a/tests/QS/regtest-ot-2/H2O.inp +++ b/tests/QS/regtest-ot-2/H2O.inp @@ -45,7 +45,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-ot-2/H2_trip.inp b/tests/QS/regtest-ot-2/H2_trip.inp index 9f34a4e069..92b1921382 100644 --- a/tests/QS/regtest-ot-2/H2_trip.inp +++ b/tests/QS/regtest-ot-2/H2_trip.inp @@ -1,7 +1,6 @@ &GLOBAL PROJECT H2TRIP RUN_TYPE ENERGY - FFTLIB FFTSG PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-ot-2/N3-1.inp b/tests/QS/regtest-ot-2/N3-1.inp index 8fcd3a0b78..30bb53a859 100644 --- a/tests/QS/regtest-ot-2/N3-1.inp +++ b/tests/QS/regtest-ot-2/N3-1.inp @@ -43,7 +43,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL MEDIUM diff --git a/tests/QS/regtest-ot-2/N3-10.inp b/tests/QS/regtest-ot-2/N3-10.inp index a0af3837a7..50302a9092 100644 --- a/tests/QS/regtest-ot-2/N3-10.inp +++ b/tests/QS/regtest-ot-2/N3-10.inp @@ -46,7 +46,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-2/N3-2.inp b/tests/QS/regtest-ot-2/N3-2.inp index b7bb379098..720bbfdb86 100644 --- a/tests/QS/regtest-ot-2/N3-2.inp +++ b/tests/QS/regtest-ot-2/N3-2.inp @@ -44,7 +44,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-ot-2/N3-3.inp b/tests/QS/regtest-ot-2/N3-3.inp index 78e4aa12fd..4efa07e860 100644 --- a/tests/QS/regtest-ot-2/N3-3.inp +++ b/tests/QS/regtest-ot-2/N3-3.inp @@ -50,7 +50,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-ot-2/N3-4.inp b/tests/QS/regtest-ot-2/N3-4.inp index 0da3e8954f..96f013d2d0 100644 --- a/tests/QS/regtest-ot-2/N3-4.inp +++ b/tests/QS/regtest-ot-2/N3-4.inp @@ -49,7 +49,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-ot-2/N3-5.inp b/tests/QS/regtest-ot-2/N3-5.inp index d7a6552be6..81bff07b1c 100644 --- a/tests/QS/regtest-ot-2/N3-5.inp +++ b/tests/QS/regtest-ot-2/N3-5.inp @@ -51,7 +51,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-ot-2/N3-6.inp b/tests/QS/regtest-ot-2/N3-6.inp index 59f6a33559..80161d1451 100644 --- a/tests/QS/regtest-ot-2/N3-6.inp +++ b/tests/QS/regtest-ot-2/N3-6.inp @@ -51,7 +51,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O RUN_TYPE MD diff --git a/tests/QS/regtest-ot-2/N3-7.inp b/tests/QS/regtest-ot-2/N3-7.inp index a58e55758a..cbdc5255c2 100644 --- a/tests/QS/regtest-ot-2/N3-7.inp +++ b/tests/QS/regtest-ot-2/N3-7.inp @@ -51,7 +51,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL MEDIUM diff --git a/tests/QS/regtest-ot-2/N3-8.inp b/tests/QS/regtest-ot-2/N3-8.inp index 933ab4c0c4..826607a58d 100644 --- a/tests/QS/regtest-ot-2/N3-8.inp +++ b/tests/QS/regtest-ot-2/N3-8.inp @@ -44,7 +44,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL MEDIUM diff --git a/tests/QS/regtest-ot-2/N3-9.inp b/tests/QS/regtest-ot-2/N3-9.inp index 0668f5b2c5..5eca878898 100644 --- a/tests/QS/regtest-ot-2/N3-9.inp +++ b/tests/QS/regtest-ot-2/N3-9.inp @@ -50,7 +50,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT H2O PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_chol_1.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_chol_1.inp index 5c75c86992..2ba103cef0 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_chol_1.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_chol_1.inp @@ -45,7 +45,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT h2o RUN_TYPE ENERGY PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_chol_diis_1.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_chol_diis_1.inp index 98d0a10af8..39d28ff1cd 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_chol_diis_1.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_chol_diis_1.inp @@ -45,7 +45,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT h2o RUN_TYPE ENERGY PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_1.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_1.inp index 69006b87a7..ccc126993c 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_1.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_1.inp @@ -45,7 +45,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT h2o RUN_TYPE ENERGY PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_diis_1.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_diis_1.inp index cbf408838e..ae519e38ae 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_diis_1.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_diis_1.inp @@ -45,7 +45,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT h2o RUN_TYPE ENERGY PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-refine-2/o2_ot_chol_1.inp b/tests/QS/regtest-ot-refine-2/o2_ot_chol_1.inp index f61946e7bd..7d5b1663b8 100644 --- a/tests/QS/regtest-ot-refine-2/o2_ot_chol_1.inp +++ b/tests/QS/regtest-ot-refine-2/o2_ot_chol_1.inp @@ -42,7 +42,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT o2 RUN_TYPE ENERGY PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-refine-2/o2_ot_chol_diis_1.inp b/tests/QS/regtest-ot-refine-2/o2_ot_chol_diis_1.inp index f23b8568a7..707907a80c 100644 --- a/tests/QS/regtest-ot-refine-2/o2_ot_chol_diis_1.inp +++ b/tests/QS/regtest-ot-refine-2/o2_ot_chol_diis_1.inp @@ -42,7 +42,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT o2 RUN_TYPE ENERGY PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_1.inp b/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_1.inp index 58ba815cc1..4943a2d4be 100644 --- a/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_1.inp +++ b/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_1.inp @@ -42,7 +42,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT o2 RUN_TYPE ENERGY PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_diis_1.inp b/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_diis_1.inp index a14c113c7f..834fe45d19 100644 --- a/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_diis_1.inp +++ b/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_diis_1.inp @@ -42,7 +42,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT o2 RUN_TYPE ENERGY PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-refine-3/h2o_ot_lwdn_on_the_fly_l1.inp b/tests/QS/regtest-ot-refine-3/h2o_ot_lwdn_on_the_fly_l1.inp index b5e06ee4b9..65ebc6aa5f 100644 --- a/tests/QS/regtest-ot-refine-3/h2o_ot_lwdn_on_the_fly_l1.inp +++ b/tests/QS/regtest-ot-refine-3/h2o_ot_lwdn_on_the_fly_l1.inp @@ -46,7 +46,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT h2o RUN_TYPE ENERGY PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-refine-3/h2o_ot_poly_on_the_fly_l1.inp b/tests/QS/regtest-ot-refine-3/h2o_ot_poly_on_the_fly_l1.inp index a8e6ffec68..0994c011ef 100644 --- a/tests/QS/regtest-ot-refine-3/h2o_ot_poly_on_the_fly_l1.inp +++ b/tests/QS/regtest-ot-refine-3/h2o_ot_poly_on_the_fly_l1.inp @@ -46,7 +46,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT h2o RUN_TYPE ENERGY PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-refine-3/h2o_ot_refine_3.inp b/tests/QS/regtest-ot-refine-3/h2o_ot_refine_3.inp index 19c5801eb2..7d41147d92 100644 --- a/tests/QS/regtest-ot-refine-3/h2o_ot_refine_3.inp +++ b/tests/QS/regtest-ot-refine-3/h2o_ot_refine_3.inp @@ -45,7 +45,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT h2o RUN_TYPE ENERGY PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-refine-3/h2o_ot_refine_4.inp b/tests/QS/regtest-ot-refine-3/h2o_ot_refine_4.inp index f031423706..303fc8619e 100644 --- a/tests/QS/regtest-ot-refine-3/h2o_ot_refine_4.inp +++ b/tests/QS/regtest-ot-refine-3/h2o_ot_refine_4.inp @@ -45,7 +45,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT h2o RUN_TYPE ENERGY PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-refine-3/o2_ot_lwdn_on_the_fly_l1.inp b/tests/QS/regtest-ot-refine-3/o2_ot_lwdn_on_the_fly_l1.inp index 602040c3e3..f37d47c0b0 100644 --- a/tests/QS/regtest-ot-refine-3/o2_ot_lwdn_on_the_fly_l1.inp +++ b/tests/QS/regtest-ot-refine-3/o2_ot_lwdn_on_the_fly_l1.inp @@ -43,7 +43,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT o2 RUN_TYPE ENERGY PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-refine-3/o2_ot_poly_on_the_fly_l1.inp b/tests/QS/regtest-ot-refine-3/o2_ot_poly_on_the_fly_l1.inp index 602040c3e3..f37d47c0b0 100644 --- a/tests/QS/regtest-ot-refine-3/o2_ot_poly_on_the_fly_l1.inp +++ b/tests/QS/regtest-ot-refine-3/o2_ot_poly_on_the_fly_l1.inp @@ -43,7 +43,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT o2 RUN_TYPE ENERGY PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-refine-3/o2_ot_refine_3.inp b/tests/QS/regtest-ot-refine-3/o2_ot_refine_3.inp index 35bb06bc4b..5b39016c61 100644 --- a/tests/QS/regtest-ot-refine-3/o2_ot_refine_3.inp +++ b/tests/QS/regtest-ot-refine-3/o2_ot_refine_3.inp @@ -42,7 +42,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT o2 RUN_TYPE ENERGY PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-refine-3/o2_ot_refine_4.inp b/tests/QS/regtest-ot-refine-3/o2_ot_refine_4.inp index 5c4a49e5fb..5391539d11 100644 --- a/tests/QS/regtest-ot-refine-3/o2_ot_refine_4.inp +++ b/tests/QS/regtest-ot-refine-3/o2_ot_refine_4.inp @@ -42,7 +42,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT o2 RUN_TYPE ENERGY PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-refine/ethylene_l1_loc.inp b/tests/QS/regtest-ot-refine/ethylene_l1_loc.inp index 571654c640..22cf06ea0c 100644 --- a/tests/QS/regtest-ot-refine/ethylene_l1_loc.inp +++ b/tests/QS/regtest-ot-refine/ethylene_l1_loc.inp @@ -47,7 +47,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT ethylene RUN_TYPE ENERGY PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-refine/h2o_ot_refine_1.inp b/tests/QS/regtest-ot-refine/h2o_ot_refine_1.inp index b66895f70a..eb3de211a0 100644 --- a/tests/QS/regtest-ot-refine/h2o_ot_refine_1.inp +++ b/tests/QS/regtest-ot-refine/h2o_ot_refine_1.inp @@ -45,7 +45,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT h2o RUN_TYPE ENERGY PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-refine/h2o_ot_refine_2.inp b/tests/QS/regtest-ot-refine/h2o_ot_refine_2.inp index 24d0483374..5ac443d1a0 100644 --- a/tests/QS/regtest-ot-refine/h2o_ot_refine_2.inp +++ b/tests/QS/regtest-ot-refine/h2o_ot_refine_2.inp @@ -45,7 +45,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT h2o RUN_TYPE ENERGY PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_1.inp b/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_1.inp index b98e284a23..5846adb8f0 100644 --- a/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_1.inp +++ b/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_1.inp @@ -44,7 +44,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT h2o RUN_TYPE ENERGY PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_2.inp b/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_2.inp index aecd914fde..bac78059b7 100644 --- a/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_2.inp +++ b/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_2.inp @@ -44,7 +44,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT h2o RUN_TYPE ENERGY PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-refine/o2_ot_refine_1.inp b/tests/QS/regtest-ot-refine/o2_ot_refine_1.inp index 370c8cf552..52a4b6010a 100644 --- a/tests/QS/regtest-ot-refine/o2_ot_refine_1.inp +++ b/tests/QS/regtest-ot-refine/o2_ot_refine_1.inp @@ -42,7 +42,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT o2 RUN_TYPE ENERGY PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-refine/o2_ot_refine_2.inp b/tests/QS/regtest-ot-refine/o2_ot_refine_2.inp index 0d1a55cd62..d8ff86bdca 100644 --- a/tests/QS/regtest-ot-refine/o2_ot_refine_2.inp +++ b/tests/QS/regtest-ot-refine/o2_ot_refine_2.inp @@ -42,7 +42,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT o2 RUN_TYPE ENERGY PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-refine/o2_ot_refine_diis_1.inp b/tests/QS/regtest-ot-refine/o2_ot_refine_diis_1.inp index c80a1ec3f0..8b9b63732d 100644 --- a/tests/QS/regtest-ot-refine/o2_ot_refine_diis_1.inp +++ b/tests/QS/regtest-ot-refine/o2_ot_refine_diis_1.inp @@ -41,7 +41,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT o2 RUN_TYPE ENERGY PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot-refine/o2_ot_refine_diis_2.inp b/tests/QS/regtest-ot-refine/o2_ot_refine_diis_2.inp index ea79f71162..3cc5564949 100644 --- a/tests/QS/regtest-ot-refine/o2_ot_refine_diis_2.inp +++ b/tests/QS/regtest-ot-refine/o2_ot_refine_diis_2.inp @@ -41,7 +41,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT o2 RUN_TYPE ENERGY PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ot/C2H4-init.inp b/tests/QS/regtest-ot/C2H4-init.inp index 9ca7ce8b48..6ff7178a37 100644 --- a/tests/QS/regtest-ot/C2H4-init.inp +++ b/tests/QS/regtest-ot/C2H4-init.inp @@ -45,6 +45,5 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT C2H4 &END GLOBAL diff --git a/tests/QS/regtest-ot/C2H4.inp b/tests/QS/regtest-ot/C2H4.inp index 28861500a2..837c68fe02 100644 --- a/tests/QS/regtest-ot/C2H4.inp +++ b/tests/QS/regtest-ot/C2H4.inp @@ -57,7 +57,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT C2H4 RUN_TYPE MD diff --git a/tests/QS/regtest-ot/H2O-geo-ot-evals.inp b/tests/QS/regtest-ot/H2O-geo-ot-evals.inp index 54229f41ae..f5f69cbacf 100644 --- a/tests/QS/regtest-ot/H2O-geo-ot-evals.inp +++ b/tests/QS/regtest-ot/H2O-geo-ot-evals.inp @@ -60,7 +60,6 @@ &END &END &GLOBAL - FFTLIB FFTW3 PROJECT H2O PRINT_LEVEL MEDIUM diff --git a/tests/QS/regtest-ot/H2O-geo-ot-mols.inp b/tests/QS/regtest-ot/H2O-geo-ot-mols.inp index d220e7589b..3e9edda0b7 100644 --- a/tests/QS/regtest-ot/H2O-geo-ot-mols.inp +++ b/tests/QS/regtest-ot/H2O-geo-ot-mols.inp @@ -67,7 +67,6 @@ &END &END &GLOBAL - FFTLIB FFTW3 PROJECT H2O PRINT_LEVEL MEDIUM diff --git a/tests/QS/regtest-ot/He2_ddapc_constraint-2.inp b/tests/QS/regtest-ot/He2_ddapc_constraint-2.inp index d8ab1c8c69..d63987944b 100644 --- a/tests/QS/regtest-ot/He2_ddapc_constraint-2.inp +++ b/tests/QS/regtest-ot/He2_ddapc_constraint-2.inp @@ -56,7 +56,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW3 PROJECT HE2 RUN_TYPE MD diff --git a/tests/QS/regtest-ot/He2_ddapc_constraint-3.inp b/tests/QS/regtest-ot/He2_ddapc_constraint-3.inp index 28b346e180..f2b67aba9e 100644 --- a/tests/QS/regtest-ot/He2_ddapc_constraint-3.inp +++ b/tests/QS/regtest-ot/He2_ddapc_constraint-3.inp @@ -57,7 +57,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW3 PROJECT HE2 RUN_TYPE MD diff --git a/tests/QS/regtest-ot/He2_ddapc_constraint-4.inp b/tests/QS/regtest-ot/He2_ddapc_constraint-4.inp index 1f3ed4ca0f..e97e3f36b2 100644 --- a/tests/QS/regtest-ot/He2_ddapc_constraint-4.inp +++ b/tests/QS/regtest-ot/He2_ddapc_constraint-4.inp @@ -56,7 +56,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW3 PROJECT HE2 RUN_TYPE MD diff --git a/tests/QS/regtest-ot/He2_ddapc_constraint.inp b/tests/QS/regtest-ot/He2_ddapc_constraint.inp index 155e42def1..84239232f4 100644 --- a/tests/QS/regtest-ot/He2_ddapc_constraint.inp +++ b/tests/QS/regtest-ot/He2_ddapc_constraint.inp @@ -55,7 +55,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW3 PROJECT HE2 RUN_TYPE MD diff --git a/tests/QS/regtest-ot/He2_lumos.inp b/tests/QS/regtest-ot/He2_lumos.inp index 62313de36e..e62cc8c8ba 100644 --- a/tests/QS/regtest-ot/He2_lumos.inp +++ b/tests/QS/regtest-ot/He2_lumos.inp @@ -46,7 +46,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW3 PROJECT HE2 RUN_TYPE MD diff --git a/tests/QS/regtest-ot/He2_none.inp b/tests/QS/regtest-ot/He2_none.inp index e95875bdd8..090479a7e1 100644 --- a/tests/QS/regtest-ot/He2_none.inp +++ b/tests/QS/regtest-ot/He2_none.inp @@ -47,7 +47,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW3 PROJECT HE2 RUN_TYPE ENERGY diff --git a/tests/QS/regtest-ot/He2_none_full_all.inp b/tests/QS/regtest-ot/He2_none_full_all.inp index 7e0a41e1e0..a84ef850a2 100644 --- a/tests/QS/regtest-ot/He2_none_full_all.inp +++ b/tests/QS/regtest-ot/He2_none_full_all.inp @@ -48,7 +48,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW3 PROJECT HE2 RUN_TYPE MD diff --git a/tests/QS/regtest-ot/He2_none_full_inverse.inp b/tests/QS/regtest-ot/He2_none_full_inverse.inp index 18caabeb7a..700b1813f1 100644 --- a/tests/QS/regtest-ot/He2_none_full_inverse.inp +++ b/tests/QS/regtest-ot/He2_none_full_inverse.inp @@ -48,7 +48,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW3 PROJECT HE2 RUN_TYPE MD diff --git a/tests/QS/regtest-ot/He2_none_full_single.inp b/tests/QS/regtest-ot/He2_none_full_single.inp index 601a421306..6f66d2d696 100644 --- a/tests/QS/regtest-ot/He2_none_full_single.inp +++ b/tests/QS/regtest-ot/He2_none_full_single.inp @@ -48,7 +48,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW3 PROJECT HE2 RUN_TYPE MD diff --git a/tests/QS/regtest-ot/sic_ddapc_rt.inp b/tests/QS/regtest-ot/sic_ddapc_rt.inp index 7441de00f5..8acefdd4bf 100644 --- a/tests/QS/regtest-ot/sic_ddapc_rt.inp +++ b/tests/QS/regtest-ot/sic_ddapc_rt.inp @@ -60,7 +60,6 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTSG PROJECT C2H4-SIC-DDAPC RUN_TYPE MD PRINT_LEVEL MEDIUM diff --git a/tests/QS/regtest-ot/sic_energy.inp b/tests/QS/regtest-ot/sic_energy.inp index 12eaca8cc9..7da9ec1de4 100644 --- a/tests/QS/regtest-ot/sic_energy.inp +++ b/tests/QS/regtest-ot/sic_energy.inp @@ -66,7 +66,6 @@ ABC 5.0 5.0 5.0 &END SUBSYS &END FORCE_EVAL &GLOBAL - FFTLIB FFTW PROJECT H2O RUN_TYPE ENERGY PRINT_LEVEL MEDIUM