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cp2k.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2019 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Main program of CP2K
!> \par Copyright
!> CP2K: A general program to perform molecular dynamics simulations
!> Copyright (C) 2000, 2001, 2002, 2003 CP2K developers group
!> Copyright (C) 2004, 2005, 2006, 2007 CP2K developers group
!> Copyright (C) 2008, 2009, 2010, 2011 CP2K developers group
!> Copyright (C) 2012, 2013, 2014, 2015 CP2K developers group
!> Copyright (C) 2016 CP2K developers group
!> \par
!> This program is free software; you can redistribute it and/or modify
!> it under the terms of the GNU General Public License as published by
!> the Free Software Foundation; either version 2 of the License, or
!> (at your option) any later version.
!> \par
!> This program is distributed in the hope that it will be useful,
!> but WITHOUT ANY WARRANTY; without even the implied warranty of
!> MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
!> GNU General Public License for more details.
!> \par
!> You should have received a copy of the GNU General Public License
!> along with this program; if not, write to the Free Software
!> Foundation, Inc., 51 Franklin Street, Fifth Floor,
!> Boston, MA 02110-1301, USA.
!> \par
!> See also https://www.fsf.org/licensing/licenses/gpl.html
!> \par
!> CP2K, including its sources and pointers to the authors
!> can be found at https://www.cp2k.org/
!> \note
!> should be kept as lean as possible.
!> see cp2k_run for more comments
!> \author Joost VandeVondele
! **************************************************************************************************
PROGRAM cp2k
USE cp2k_info, ONLY: compile_revision,&
cp2k_flags,&
cp2k_version,&
id_cp2k_version,&
print_cp2k_license
USE cp2k_runs, ONLY: run_input,&
write_xml_file
USE cp2k_shell, ONLY: launch_cp2k_shell
USE f77_interface, ONLY: check_input,&
default_para_env,&
finalize_cp2k,&
init_cp2k
USE input_constants, ONLY: id_development_version
USE input_cp2k, ONLY: create_cp2k_root_section
USE input_section_types, ONLY: section_release,&
section_type
USE iso_fortran_env, ONLY: compiler_options,&
compiler_version
USE kinds, ONLY: default_path_length,&
default_string_length
USE machine, ONLY: default_output_unit
#include "../base/base_uses.f90"
IMPLICIT NONE
CHARACTER(LEN=default_path_length) :: input_file_name, output_file_name, &
arg_att, command
CHARACTER(LEN=default_string_length) :: dev_flag
CHARACTER(LEN=*), PARAMETER :: compiler_options_string = compiler_options()
INTEGER :: output_unit, l, i
INTEGER :: ierr, i_arg
LOGICAL :: check, usage, echo_input, command_line_error
LOGICAL :: run_it, force_run, has_input, xml, print_version, print_license, shell_mode
TYPE(section_type), POINTER :: input_declaration
NULLIFY (input_declaration)
! output goes to the screen by default
output_unit = default_output_unit
! set default behaviour for the command line switches
check = .FALSE.
usage = .FALSE.
echo_input = .FALSE.
has_input = .FALSE.
run_it = .TRUE.
shell_mode = .FALSE.
force_run = .FALSE.
print_version = .FALSE.
print_license = .FALSE.
command_line_error = .FALSE.
xml = .FALSE.
input_file_name = "Missing input file name" ! no default
output_file_name = "__STD_OUT__" ! by default we go to std_out
! get command and strip path
CALL GET_COMMAND(command, status=ierr)
CPASSERT(ierr == 0)
l = LEN_TRIM(command)
DO i = l, 1, -1
IF (command(i:i) == "/" .OR. command(i:i) == "\") EXIT
END DO
command = command(i + 1:l)
! check if binary was invoked as cp2k_shell
IF (command(1:10) == "cp2k_shell") THEN
shell_mode = .TRUE.
run_it = .FALSE.
ELSE IF (COMMAND_ARGUMENT_COUNT() < 1) THEN
WRITE (output_unit, "(/,T2,A)") &
"ERROR: At least one command line argument must be specified"
command_line_error = .TRUE.
END IF
i_arg = 0
arg_loop: DO WHILE (i_arg < COMMAND_ARGUMENT_COUNT())
i_arg = i_arg + 1
CALL GET_COMMAND_ARGUMENT(i_arg, arg_att, status=ierr)
CPASSERT(ierr == 0)
SELECT CASE (arg_att)
CASE ("--check", "-c")
check = .TRUE.
run_it = .FALSE.
echo_input = .FALSE.
CASE ("--echo", "-e")
check = .TRUE.
run_it = .FALSE.
echo_input = .TRUE.
CASE ("-v", "--version")
print_version = .TRUE.
run_it = .FALSE.
CASE ("--license")
print_license = .TRUE.
run_it = .FALSE.
CASE ("--run", "-r")
force_run = .TRUE.
CASE ("--shell", "-s")
shell_mode = .TRUE.
run_it = .FALSE.
CASE ("-help", "--help", "-h")
usage = .TRUE.
run_it = .FALSE.
CASE ("-i")
i_arg = i_arg + 1
CALL GET_COMMAND_ARGUMENT(i_arg, arg_att, status=ierr)
CPASSERT(ierr == 0)
! argument does not start with a - it is an filename
IF (.NOT. arg_att(1:1) == "-") THEN
input_file_name = arg_att
has_input = .TRUE.
ELSE
WRITE (output_unit, "(/,T2,A)") &
"ERROR: The input file name"//TRIM(arg_att)//" starts with -"
command_line_error = .TRUE.
EXIT arg_loop
ENDIF
CASE ("-o")
i_arg = i_arg + 1
CALL GET_COMMAND_ARGUMENT(i_arg, arg_att, status=ierr)
CPASSERT(ierr == 0)
! argument does not start with a - it is an filename
IF (.NOT. arg_att(1:1) == "-") THEN
output_file_name = arg_att
ELSE
WRITE (output_unit, "(/,T2,A)") &
"ERROR: The output file name"//TRIM(arg_att)//" starts with -"
command_line_error = .TRUE.
EXIT arg_loop
ENDIF
CASE ("--xml")
xml = .TRUE.
run_it = .FALSE.
CASE default
! if the last argument does not start with a - it is an input filename
!MK in order to digest the additional flags of mpirun
IF ((.NOT. has_input) .AND. &
(i_arg == COMMAND_ARGUMENT_COUNT()) .AND. &
(.NOT. arg_att(1:1) == "-")) THEN
input_file_name = arg_att
has_input = .TRUE.
ELSEIF (has_input .AND. &
(.NOT. arg_att(1:1) == "-")) THEN
WRITE (output_unit, "(/,T2,A)") &
"Error: Tried to specify two input files"
command_line_error = .TRUE.
EXIT arg_loop
END IF
END SELECT
END DO arg_loop
IF ((run_it .OR. force_run .OR. check .OR. echo_input) .AND. &
(.NOT. has_input) .AND. (.NOT. command_line_error)) THEN
WRITE (UNIT=output_unit, FMT="(/,T2,A)") &
"ERROR: An input file name is required"
command_line_error = .TRUE.
END IF
CALL init_cp2k(init_mpi=.TRUE., ierr=ierr)
IF (ierr == 0) THEN
! some first info concerning how to run CP2K
IF (usage .OR. command_line_error) THEN
IF (default_para_env%ionode) THEN
l = LEN_TRIM(command)
WRITE (UNIT=output_unit, FMT="(/,(T2,A))") &
TRIM(command)//" [-c|--check] [-e|--echo] [-h|--help]", &
REPEAT(" ", l)//" [-i] <input_file>", &
REPEAT(" ", l)//" [-mpi-mapping|--mpi-mapping] <method>", &
REPEAT(" ", l)//" [-o] <output_file>", &
REPEAT(" ", l)//" [-r|-run] [-s|--shell] [--xml]"
WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,T2,A,/,/,T2,A,/,/,(T3,A))") &
"starts the CP2K program, see <https://www.cp2k.org/>", &
"The easiest way is "//TRIM(command)//" <input_file>", &
"The following options can be used:", &
"-i <input_file> : provides an input file name, if it is the last", &
" argument, the -i flag is not needed", &
"-o <output_file> : provides an output file name [default: screen]"
WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,(T3,A))") &
"These switches skip the simulation, unless [-r|-run] is specified:", &
"--check, -c : performs a syntax check of the <input_file>", &
"--echo, -e : echoes the <input_file>, and make all defaults explicit", &
" The input is also checked, but only a failure is reported", &
"--help, -h : writes this message", &
"--license : prints the CP2K license", &
"--mpi-mapping : applies a given MPI reordering to CP2K", &
"--run, -r : forces a CP2K run regardless of other specified flags", &
"--shell, -s : start interactive shell mode", &
"--version, -v : prints the CP2K version and the revision number", &
"--xml : dumps the whole CP2K input structure as a XML file", &
" xml2htm generates a HTML manual from this XML file", &
""
END IF
END IF
IF (.NOT. command_line_error) THEN
! write the version string
IF (print_version) THEN
IF (default_para_env%ionode) THEN
dev_flag = ""
IF (id_cp2k_version == id_development_version) &
dev_flag = " (Development Version)"
WRITE (output_unit, "(T2,A)") &
cp2k_version//TRIM(dev_flag), &
"Source code revision "//TRIM(compile_revision), &
TRIM(cp2k_flags())
WRITE (output_unit, "(T2,A,A)") "compiler: ", compiler_version()
WRITE (output_unit, "(T2,A)") "compiler options:"
DO i = 0, (LEN(compiler_options_string) - 1)/68
WRITE (output_unit, "(T4,A)") &
compiler_options_string(i*68 + 1:MIN(LEN(compiler_options_string), (i + 1)*68))
END DO
ENDIF
ENDIF
! write the license
IF (print_license) THEN
IF (default_para_env%ionode) THEN
CALL print_cp2k_license(output_unit)
ENDIF
ENDIF
IF (xml) THEN
IF (default_para_env%ionode) THEN
CALL write_xml_file()
END IF
END IF
CALL create_cp2k_root_section(input_declaration)
IF (check) THEN
CALL check_input(input_declaration, input_file_name, output_file_name, &
echo_input=echo_input, ierr=ierr)
IF (default_para_env%ionode) THEN
IF (ierr == 0) THEN
IF (.NOT. echo_input) THEN
WRITE (output_unit, "(A)") "SUCCESS, the input could be parsed correctly."
WRITE (output_unit, "(A)") " This is does not guarantee that this input is meaningful"
WRITE (output_unit, "(A)") " or will run successfully"
ENDIF
ELSE
WRITE (output_unit, "(A)") "ERROR, the input could *NOT* be parsed correctly."
WRITE (output_unit, "(A)") " Please, check and correct it"
END IF
END IF
ENDIF
IF (shell_mode) THEN
CALL launch_cp2k_shell(input_declaration)
ENDIF
IF (run_it .OR. force_run) THEN
CALL run_input(input_declaration, input_file_name, output_file_name)
END IF
CALL section_release(input_declaration)
ENDIF
ELSE
WRITE (UNIT=output_unit, FMT="(/,A)") "initial setup (MPI ?) error"
END IF
! and the final cleanup
CALL finalize_cp2k(finalize_mpi=.TRUE., ierr=ierr)
CPASSERT(ierr == 0)
END PROGRAM