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cp2k_info.F
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cp2k_info.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief some minimal info about CP2K, including its version and license
!> \par History
!> - created (2007-09, Joost VandeVondele)
!> - moved into this module information related to runtime:pid, user_name,
!> host_name, cwd, datx (2009-06, Teodoro Laino)
!> \author Joost VandeVondele
! **************************************************************************************************
MODULE cp2k_info
USE kinds, ONLY: default_path_length,&
default_string_length
USE machine, ONLY: m_datum,&
m_getcwd,&
m_getlog,&
m_getpid,&
m_hostnm
USE string_utilities, ONLY: integer_to_string
IMPLICIT NONE
PRIVATE
PUBLIC :: cp2k_version, cp2k_year, cp2k_home, cp2k_flags
PUBLIC :: compile_arch, compile_date, compile_host, compile_revision
PUBLIC :: print_cp2k_license, get_runtime_info, write_restart_header
#if defined(__COMPILE_REVISION)
CHARACTER(LEN=*), PARAMETER :: compile_revision = __COMPILE_REVISION
#else
CHARACTER(LEN=*), PARAMETER :: compile_revision = "unknown"
#endif
CHARACTER(LEN=*), PARAMETER :: cp2k_version = "CP2K version 2024.1 (Development Version)"
CHARACTER(LEN=*), PARAMETER :: cp2k_year = "2024"
CHARACTER(LEN=*), PARAMETER :: cp2k_home = "https://www.cp2k.org/"
! compile time information
#if defined(__COMPILE_ARCH)
CHARACTER(LEN=*), PARAMETER :: compile_arch = __COMPILE_ARCH
#else
CHARACTER(LEN=*), PARAMETER :: compile_arch = "unknown: -D__COMPILE_ARCH=?"
#endif
#if defined(__COMPILE_DATE)
CHARACTER(LEN=*), PARAMETER :: compile_date = __COMPILE_DATE
#else
CHARACTER(LEN=*), PARAMETER :: compile_date = "unknown: -D__COMPILE_DATE=?"
#endif
#if defined(__COMPILE_HOST)
CHARACTER(LEN=*), PARAMETER :: compile_host = __COMPILE_HOST
#else
CHARACTER(LEN=*), PARAMETER :: compile_host = "unknown: -D__COMPILE_HOST=?"
#endif
! Local runtime informations
CHARACTER(LEN=26), PUBLIC :: r_datx
CHARACTER(LEN=default_path_length), PUBLIC :: r_cwd
CHARACTER(LEN=default_string_length), PUBLIC :: r_host_name, r_user_name
INTEGER, PUBLIC :: r_pid
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp2k_info'
CONTAINS
! **************************************************************************************************
!> \brief list all compile time options that influence the capabilities of cp2k.
!> All new flags should be added here (and be unique grep-able)
!> \return ...
! **************************************************************************************************
FUNCTION cp2k_flags() RESULT(flags)
CHARACTER(len=10*default_string_length) :: flags
CHARACTER(len=default_string_length) :: tmp_str
flags = "cp2kflags:"
! Ensure that tmp_str is used to silence compiler warnings
tmp_str = ""
flags = TRIM(flags)//TRIM(tmp_str)
!$ flags = TRIM(flags)//" omp"
#if defined(__LIBINT)
flags = TRIM(flags)//" libint"
#endif
#if defined(__FFTW3)
flags = TRIM(flags)//" fftw3"
#endif
#if defined(__FFTW3_MKL)
flags = TRIM(flags)//" fftw3_mkl"
#endif
#if defined(__LIBXC)
flags = TRIM(flags)//" libxc"
#endif
#if defined(__LIBGRPP)
flags = TRIM(flags)//" libgrpp"
#endif
#if defined(__LIBPEXSI)
flags = TRIM(flags)//" pexsi"
#endif
#if defined(__ELPA)
flags = TRIM(flags)//" elpa"
#endif
#if defined(__ELPA_NVIDIA_GPU)
flags = TRIM(flags)//" elpa_nvidia_gpu"
#endif
#if defined(__ELPA_AMD_GPU)
flags = TRIM(flags)//" elpa_amd_gpu"
#endif
#if defined(__ELPA_INTEL_GPU)
flags = TRIM(flags)//" elpa_intel_gpu"
#endif
#if defined(__parallel)
flags = TRIM(flags)//" parallel"
#endif
#if defined(__MPI_F08)
flags = TRIM(flags)//" mpi_f08"
#endif
#if defined(__SCALAPACK)
flags = TRIM(flags)//" scalapack"
#endif
#if defined(__COSMA)
flags = TRIM(flags)//" cosma"
#endif
#if defined(__QUIP)
flags = TRIM(flags)//" quip"
#endif
#if defined(__HAS_PATCHED_CUFFT_70)
flags = TRIM(flags)//" patched_cufft_70"
#endif
#if defined(__DEEPMD)
flags = TRIM(flags)//" deepmd"
#endif
#if defined(__PW_FPGA)
flags = TRIM(flags)//" pw_fpga"
#endif
#if defined(__PW_FPGA_SP)
flags = TRIM(flags)//" pw_fpga_sp"
#endif
#if defined(__LIBXSMM)
flags = TRIM(flags)//" xsmm"
#endif
#if defined(__CRAY_PM_ACCEL_ENERGY)
flags = TRIM(flags)//" cray_pm_accel_energy"
#endif
#if defined(__CRAY_PM_ENERGY)
flags = TRIM(flags)//" cray_pm_energy"
#endif
#if defined(__CRAY_PM_FAKE_ENERGY)
flags = TRIM(flags)//" cray_pm_fake_energy"
#endif
#if defined(__DBCSR_ACC)
flags = TRIM(flags)//" dbcsr_acc"
#endif
#if defined(__MAX_CONTR)
CALL integer_to_string(__MAX_CONTR, tmp_str)
flags = TRIM(flags)//" max_contr="//TRIM(tmp_str)
#endif
#if defined(__NO_SOCKETS)
flags = TRIM(flags)//" no_sockets"
#endif
#if defined(__NO_MPI_THREAD_SUPPORT_CHECK)
flags = TRIM(flags)//" no_mpi_thread_support_check"
#endif
#if defined(__NO_STATM_ACCESS)
flags = TRIM(flags)//" no_statm_access"
#endif
#if defined(__MINGW)
flags = TRIM(flags)//" mingw"
#endif
#if defined(__PW_CUDA_NO_HOSTALLOC)
flags = TRIM(flags)//" pw_cuda_no_hostalloc"
#endif
#if defined(__STATM_RESIDENT)
flags = TRIM(flags)//" statm_resident"
#endif
#if defined(__STATM_TOTAL)
flags = TRIM(flags)//" statm_total"
#endif
#if defined(__PLUMED2)
flags = TRIM(flags)//" plumed2"
#endif
#if defined(__HAS_IEEE_EXCEPTIONS)
flags = TRIM(flags)//" has_ieee_exceptions"
#endif
#if defined(__NO_ABORT)
flags = TRIM(flags)//" no_abort"
#endif
#if defined(__SPGLIB)
flags = TRIM(flags)//" spglib"
#endif
#if defined(__ACCELERATE)
flags = TRIM(flags)//" accelerate"
#endif
#if defined(__MKL)
flags = TRIM(flags)//" mkl"
#endif
#if defined(__SIRIUS)
flags = TRIM(flags)//" sirius"
#endif
#if defined(__CHECK_DIAG)
flags = TRIM(flags)//" check_diag"
#endif
#if defined(__LIBVORI)
flags = TRIM(flags)//" libvori"
flags = TRIM(flags)//" libbqb"
#endif
#if defined(__LIBMAXWELL)
flags = TRIM(flags)//" libmaxwell"
#endif
#if defined(__LIBTORCH)
flags = TRIM(flags)//" libtorch"
#endif
#if defined(__OFFLOAD_CUDA)
flags = TRIM(flags)//" offload_cuda"
#endif
#if defined(__OFFLOAD_HIP)
flags = TRIM(flags)//" offload_hip"
#endif
#if defined(__NO_OFFLOAD_GRID)
flags = TRIM(flags)//" no_offload_grid"
#endif
#if defined(__NO_OFFLOAD_DBM)
flags = TRIM(flags)//" no_offload_dbm"
#endif
#if defined(__NO_OFFLOAD_PW)
flags = TRIM(flags)//" no_offload_pw"
#endif
#if defined(__OFFLOAD_PROFILING)
flags = TRIM(flags)//" offload_profiling"
#endif
#if defined(__SPLA) && defined(__OFFLOAD_GEMM)
flags = TRIM(flags)//" spla_gemm_offloading"
#endif
#if defined(__CUSOLVERMP)
flags = TRIM(flags)//" cusolvermp"
#endif
#if defined(__DLAF)
flags = TRIM(flags)//" dlaf"
#endif
#if defined(__LIBVDWXC)
flags = TRIM(flags)//" libvdwxc"
#endif
#if defined(__HDF5)
flags = TRIM(flags)//" hdf5"
#endif
#if defined(__OFFLOAD_UNIFIED_MEMORY)
flags = TRIM(flags)//" offload_unified_memory"
#endif
END FUNCTION cp2k_flags
! **************************************************************************************************
!> \brief ...
!> \param iunit ...
! **************************************************************************************************
SUBROUTINE print_cp2k_license(iunit)
INTEGER :: iunit
WRITE (UNIT=iunit, FMT="(T2,A)") &
"******************************************************************************", &
"* *", &
"* CP2K: A general program to perform molecular dynamics simulations *", &
"* Copyright (C) 2000-2024 CP2K developer group <https://www.cp2k.org/> *", &
"* *", &
"* 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. *", &
"* *", &
"* 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. *", &
"* *", &
"* You should have received a copy of the GNU General Public License *", &
"* along with this program. If not, see <https://www.gnu.org/licenses/>. *", &
"* *", &
"******************************************************************************"
END SUBROUTINE print_cp2k_license
! **************************************************************************************************
!> \brief ...
! **************************************************************************************************
SUBROUTINE get_runtime_info()
r_datx = ""
r_cwd = ""
r_host_name = ""
r_user_name = ""
r_pid = -1
CALL m_getpid(r_pid)
CALL m_getlog(r_user_name)
CALL m_hostnm(r_host_name)
CALL m_datum(r_datx)
CALL m_getcwd(r_cwd)
END SUBROUTINE
! **************************************************************************************************
!> \brief Writes the header for the restart file
!> \param iunit ...
!> \par History
!> 01.2008 [created] - Split from write_restart
!> \author Teodoro Laino - University of Zurich - 01.2008
! **************************************************************************************************
SUBROUTINE write_restart_header(iunit)
INTEGER, INTENT(IN) :: iunit
CHARACTER(LEN=256) :: cwd, datx
CALL m_datum(datx)
CALL m_getcwd(cwd)
WRITE (UNIT=iunit, FMT="(T2,A)") "# Version information for this restart file "
WRITE (UNIT=iunit, FMT="(T2,A)") "# current date "//TRIM(datx)
WRITE (UNIT=iunit, FMT="(T2,A)") "# current working dir "//TRIM(cwd)
WRITE (UNIT=iunit, FMT="(T2,A,T31,A50)") &
"# Program compiled at", &
ADJUSTR(compile_date(1:MIN(50, LEN(compile_date))))
WRITE (UNIT=iunit, FMT="(T2,A,T31,A50)") &
"# Program compiled on", &
ADJUSTR(compile_host(1:MIN(50, LEN(compile_host))))
WRITE (UNIT=iunit, FMT="(T2,A,T31,A50)") &
"# Program compiled for", &
ADJUSTR(compile_arch(1:MIN(50, LEN(compile_arch))))
WRITE (UNIT=iunit, FMT="(T2,A,T31,A50)") &
"# Source code revision number", &
ADJUSTR(compile_revision)
END SUBROUTINE write_restart_header
END MODULE cp2k_info