[CP2K-user] [CP2K:21735] MD dftd4 in version 2025.1

[Somayeh Ahmadkhani]

Dear Frederick,

Thank you for your reply. Please find the details below:

Hardware: I am running on an HPC cluster with CPU model and  I was shared my running script before.

System size: My system contains 2454  molecules of water around 7362 atoms in total.

Compilation details:

For CP2K version 7, as follows

CP2K version 7.1

 Source code revision git:e635599
 cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack xsmm spglib mkl
 compiler: Intel(R) Fortran Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.13.0 Build 20240602_000000
 compiler options:
   -I/sw/chem/cp2k/2024.1/cpu-clx/intel_2024.2-impi_2021.13//spglib-2.5
   .0/install/include -I/sw/chem/cp2k/2024.1/cpu-clx/intel_2024.2-impi_
   2021.13//elpa-new_release_2023.11.001/install/include/elpa_openmp-20
   23.11.001/modules -I/sw/chem/cp2k/2024.1/cpu-clx/intel_2024.2-impi_2
   021.13//elpa-new_release_2023.11.001/install/include/elpa_openmp-202
   3.11.001/elpa -I/sw/chem/cp2k/2024.1/cpu-clx/intel_2024.2-impi_2021.
   13//libxsmm-1.17/install/include -I/sw/chem/cp2k/7.1/clx.el9/intel_2
   024.2-impi_2021.13//libxc-4.3.4/install/include -I/sw/chem/cp2k/2024
   .1/cpu-clx/intel_2024.2-impi_2021.13//libint-v2.6.0-cp2k-lmax-5/inst
   all/include -I/sw/compiler/intel/oneapi/mkl/2024.2/include/fftw/ -I/
   sw/compiler/intel/oneapi/mkl/2024.2/include -I/sw/chem/cp2k/7.1/clx.
   el9/intel_2024.2-impi_2021.13/cp2k-7.1/src/start/ -I/sw/chem/cp2k/7.
   1/clx.el9/intel_2024.2-impi_2021.13/cp2k-7.1/obj/local-static/psmp/e
   xts/dbcsr -I/sw/comm/impi/mpi/2021.13/include/mpi -I/sw/comm/impi/mp
   i/2021.13/include -I/sw/comm/impi/mpi/2021.13/include/mpi -c -O2 -fP
   IC -fp-model precise -funroll-loops -qopenmp -qopenmp-simd -xCORE-AV
   X512 -m64 -D__parallel -D__MPI_F08 -D__SPGLIB -D__ELPA -D__LIBXSMM -
   D__LIBXC -D__LIBINT -D__FFTW3 -D__FFTW3_MKL -D__MKL -D__SCALAPACK -d
   iag-disable=8291 -diag-disable=8293 -diag-disable=10448 -fpp -fpscom
   p logicals -free -std08 -D__COMPILE_ARCH="local-static" "-D__COMPILE
   _DATE="Fri Sep 27 15:48:17 CEST 2024"" -D__COMPILE_HOST="bcn1357" -D
   __COMPILE_REVISION="git:e635599" -D__DATA_DIR="/sw/chem/cp2k/7.1/clx
   .el9/intel_2024.2-impi_2021.13/cp2k-7.1/data" -D__SHORT_FILE__="star
   t/cp2k.F" 
For CP2K version 2025.1,

 CP2K version 2025.1
 Source code revision git:9635df4
 cp2kflags: omp libint fftw3 fftw3_mkl libxc elpa parallel scalapack mpi_f08 cosma xsmm spglib mkl libdftd4 sirius hdf5
 compiler: Intel(R) Fortran Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.13.1 Build 20240703_000000
 compiler options:
   -I/home/bzfbpela/.local/easybuild/software/sirius/7.6.1-clx.el9.inte
   l//include/sirius -I/home/bzfbpela/.local/easybuild/software/pugixml
   /1.15-clx.el9.intel//include -I/home/bzfbpela/.local/easybuild/softw
   are/spla/1.6.1-clx.el9.intel//include -I/home/bzfbpela/.local/easybu
   ild/software/SpFFT/1.1.0-clx.el9.intel//include -I/sw/dataformats/hd
   f5/1.14.4.3/clx.el9/intel/include -I/sw/numerics/gsl/2.8/x86_64.el9/
   /include -I/home/bzfbpela/.local/easybuild/software/spglib/2.5.0-clx
   .el9.intel//include -I/home/bzfbpela/.local/easybuild/software/elpa/
   2024.05.001-clx.el9.intel-ifort//include/elpa_openmp-2024.05.001/mod
   ules -I/home/bzfbpela/.local/easybuild/software/elpa/2024.05.001-clx
   .el9.intel-ifort//include/elpa_openmp-2024.05.001/elpa -I/home/bzfbp
   ela/.local/easybuild/software/libxsmm/1.17-clx.el9.intel//include -I
   /home/bzfbpela/.local/easybuild/software/libxc/6.2.2-clx.el9.intel//
   include -I/home/bzfbpela/.local/easybuild/software/libint-CP2K/2.6.0
   -clx.el9.intel//include -I/home/bzfbpela/.local/easybuild/software/C
   OSMA/2.6.6-clx.el9.intel//include/cosma -I/home/bzfbpela/.local/easy
   build/software/dftd4/3.7.0-clx.el9.intel//include/ -I/home/bzfbpela/
   .local/easybuild/software/dftd4/3.7.0-clx.el9.intel//include//mctc-l
   ib/modules/ -I/home/bzfbpela/.local/easybuild/software/dftd4/3.7.0-c
   lx.el9.intel//include//dftd4/Intel-2021.1.0.20240703/ -I/sw/compiler
   /intel/oneapi/mkl/2024.2/include/fftw/ -I/sw/compiler/intel/oneapi/m
   kl/2024.2/include -I/home/bzfbpela/.local/easybuild/build/CP2K/2025.
   1/system-system-clx.el9.intel-ifort/cp2k-2025.1/src/start/ -I/home/b
   zfbpela/.local/easybuild/build/CP2K/2025.1/system-system-clx.el9.int
   el-ifort/cp2k-2025.1/obj/CP2K-2025.1-clx.el9.intel-ifort/psmp/exts/d
   bcsr -I/sw/comm/impi/mpi/2021.14/include/mpi -I/sw/comm/impi/mpi/202
   1.14/include -I/sw/comm/impi/mpi/2021.14/include/mpi -c -O2 -fPIC -f
   p-model=precise -funroll-loops -qopenmp -qopenmp-simd -xCORE-AVX512 
   -m64 -traceback -D__parallel -D__MPI_F08 -D__INTEL_COMPILER -D__DATA
   _DIR= -D__SIRIUS -D__SPLA -D__SPFFT -D__HDF5 -D__GSL -D__SPGLIB -D__
   ELPA -D__LIBXSMM -D__LIBXC -D__LIBINT -D__COSMA -D__DFTD4 -D__FFTW3 
   -D__FFTW3_MKL -D__MKL -D__SCALAPACK -diag-disable=8291 -diag-disable
   =8293 -diag-disable=10448 -fpp -fpscomp logicals -free -std08 -D__CO
   MPILE_ARCH="CP2K-2025.1-clx.el9.intel-ifort" "-D__COMPILE_DATE="Mon 
   Jun 16 17:51:46 CEST 2025"" -D__COMPILE_HOST="blogin7" -D__COMPILE_R
   EVISION="git:9635df4" -D__DATA_DIR="/home/bzfbpela/.local/easybuild/
   build/CP2K/2025.1/system-system-clx.el9.intel-ifort/cp2k-2025.1/data
   " -D__SHORT_FILE__="start/cp2k.F" 


Profiles: I will prepare and share profiling results shortly. In the meantime, I will run CP2K in ENERGY_FORCEmode, as you suggested, to gather more information.

I was also shared input file earlier.

Best regards,
Somayeh Ahmadkhani


> On 12 Aug 2025, at 10:34 AM, Frederick Stein <f.stein at hzdr.de> wrote:
> 
> Dear Somayeh,
> Generally, there a bunch of changes between versions 7 and 2025.2 making it hard to tell what the exact issue is. Can you provide more details regarding
> - What hardware are you running on?
> - How many atoms (or molecules etc.) does you system contain? My first guess considering your box size size and your files names is ca. 4096 H2O molecules.
> - How did you compile CP2K in both cases?
> - Can you provide profiles? It might already help to run CP2K in ENERGE_FORCE mode instead of MD to get some ideas.
> Best,
> Frederick

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