From 92f31dfeac1eb5bade44c6a92e46b1d0ee5a700f Mon Sep 17 00:00:00 2001 From: Joost VandeVondele Date: Wed, 26 Sep 2007 14:02:43 +0000 Subject: [PATCH] IMPORTANT: change in FFT library selection and setup, these can affect total energies significantly if you have been using an FFT library different from FFTSG. All FFT libraries now use by default the same grids, meaning that total energies now become 'independent' from the FFT library selected (and equal to FFTSG results, but with the extra speed that comes from using more optimised libraries). For simulations that need capabilities beyond the default FFTSG grids or that need to reproduce old results, use EXTENDED_FFT_LENGTHS. Furthermore, FFTW is now the default for PREFERRED_FFT_LIBRARY. If PREFERRED_FFT_LIBRARY is not available, FFTW is tried first, and FFTSG is used as a fall-back. The distinction between FFTW2 and FFTW3 on the input-file level is gone. No regtests require reset if FFTW was not linked into the code (otherwise the number depends on having either FFTW2 or FFTW3 linked in). svn-origin-rev: 6371 --- src/bibliography.F | 21 ++- src/environment.F | 123 ++++++++++++++---- src/fft_tools.F | 26 +++- src/input_constants.F | 16 +++ src/input_cp2k.F | 41 ++++-- src/lib/fft_lib.F | 2 +- src/lib/fftmkl_lib.F | 5 + src/lib/fftw3_lib.F | 3 + tests/DFTB/regtest-nonscc/h2o-32_1.inp | 1 - tests/DFTB/regtest-nonscc/h2o-32_2.inp | 1 - tests/DFTB/regtest-nonscc/h2o-32_3.inp | 1 - tests/DFTB/regtest-nonscc/h2o-32_4.inp | 1 - tests/EP/32H2O.inp | 1 - tests/EP/3H2O-ep.inp | 1 - tests/EP/Ar-ep.inp | 1 - tests/EP/Ar-sys.inp | 1 - tests/EP/Ar2.inp | 1 - tests/EP/H2O-sys.inp | 1 - tests/EP/subAr2.inp | 1 - tests/FE/regtest-1/Solv_alch_chng.inp | 1 - tests/FE/regtest-1/Solv_alch_chng_dist.inp | 1 - tests/FE/regtest-1/Solv_alch_chng_simpl.inp | 1 - tests/FE/regtest-2/Solv_alch_chng.inp | 1 - tests/FE/regtest-3/Solv_alch_chng.inp | 1 - tests/FE/regtest-3/Solv_alch_chng_res.inp | 1 - tests/Fist/C11H24.inp | 1 - tests/Fist/H2O-32_NPT.inp | 1 - tests/Fist/H2O-32_PME.inp | 1 - tests/Fist/H2O-32_SPME.inp | 1 - tests/Fist/H2O-32_ewald.inp | 1 - tests/Fist/aala.inp | 1 - tests/Fist/al2o3.inp | 1 - tests/Fist/al2o3_rhombo.inp | 1 - tests/Fist/argon.inp | 1 - tests/Fist/argon_npt.inp | 1 - tests/Fist/butane.inp | 1 - tests/Fist/deca_ala.inp | 1 - tests/Fist/ethene.inp | 1 - tests/Fist/glyala_wat.inp | 1 - tests/Fist/pot_input.inp | 1 - tests/Fist/regtest-2/H2O-32_NPT.inp | 1 - tests/Fist/regtest-2/H2O-32_NPT_res_1.inp | 1 - tests/Fist/regtest-2/H2O-32_NPT_res_2.inp | 1 - tests/Fist/regtest-2/H2O-32_NPT_res_3.inp | 1 - tests/Fist/regtest-2/H2O-32_NPT_res_4.inp | 1 - tests/Fist/regtest-2/H2O-32_NPT_res_5.inp | 1 - tests/Fist/regtest-2/H2O-32_PME.inp | 1 - tests/Fist/regtest-2/H2O-32_SPME.inp | 1 - tests/Fist/regtest-2/H2O-32_SPME_fixed.inp | 1 - .../Fist/regtest-2/H2O-32_SPME_fixed_mol.inp | 1 - tests/Fist/regtest-2/H2O-32_SPME_res_1.inp | 1 - tests/Fist/regtest-2/H2O-32_SPME_res_2.inp | 1 - 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.../regtest-ot-refine-3/h2o_ot_refine_4.inp | 1 - .../o2_ot_lwdn_on_the_fly_l1.inp | 1 - .../o2_ot_poly_on_the_fly_l1.inp | 1 - .../QS/regtest-ot-refine-3/o2_ot_refine_3.inp | 1 - .../QS/regtest-ot-refine-3/o2_ot_refine_4.inp | 1 - .../QS/regtest-ot-refine/ethylene_l1_loc.inp | 1 - .../QS/regtest-ot-refine/h2o_ot_refine_1.inp | 1 - .../QS/regtest-ot-refine/h2o_ot_refine_2.inp | 1 - .../h2o_ot_refine_diis_1.inp | 1 - .../h2o_ot_refine_diis_2.inp | 1 - tests/QS/regtest-ot-refine/o2_ot_refine_1.inp | 1 - tests/QS/regtest-ot-refine/o2_ot_refine_2.inp | 1 - .../regtest-ot-refine/o2_ot_refine_diis_1.inp | 1 - .../regtest-ot-refine/o2_ot_refine_diis_2.inp | 1 - tests/QS/regtest-ot/C2H4-init.inp | 1 - tests/QS/regtest-ot/C2H4.inp | 1 - tests/QS/regtest-ot/H2O-geo-ot-evals.inp | 1 - tests/QS/regtest-ot/H2O-geo-ot-mols.inp | 1 - .../QS/regtest-ot/He2_ddapc_constraint-2.inp | 1 - .../QS/regtest-ot/He2_ddapc_constraint-3.inp | 1 - .../QS/regtest-ot/He2_ddapc_constraint-4.inp | 1 - tests/QS/regtest-ot/He2_ddapc_constraint.inp | 1 - tests/QS/regtest-ot/He2_lumos.inp | 1 - tests/QS/regtest-ot/He2_none.inp | 1 - tests/QS/regtest-ot/He2_none_full_all.inp | 1 - tests/QS/regtest-ot/He2_none_full_inverse.inp | 1 - tests/QS/regtest-ot/He2_none_full_single.inp | 1 - tests/QS/regtest-ot/sic_ddapc_rt.inp | 1 - tests/QS/regtest-ot/sic_energy.inp | 1 - 681 files changed, 197 insertions(+), 717 deletions(-) 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