Releases: brhr-iwao/CP2K_for_Windows
cp2k-2024.1 for Windows (x64)
This release offers the CP2K 2024.1 binary for 64-bit Windows (x64) to perform serial calculation.
(Sorry! 32-bit Windows are not supported)
The binaries in this release was built with:
gcc(gfortran) 11.4.0
openmpi 4.1.6
openblas 0.3.25
fftw 3.3.10
libint 2.6.0
libxc 6.2.2
gsl 2.7
quip 0.9.10
hdf5 1.12.2
libvdwxc 0.4.0
libvori 220621
libspglib 1.16.2
libgrpp 20231215
spfft 1.0.6
spla 1.5.5
The arch file "Cygwin-x86_64-gfortran.ssmp(for 2024.1) is used (Remove the bracket part from the file name when you use the arch).
Installation
Download and unzip "cp2k-2024.1.x64.zip". Locate the generated "cp2k-2024.1.x64" folder (~1.26 GB) on anywhere in your Windows PC storage.
How to use
Prepare your cp2k input file.
Put the input file in the cp2k-2024.1.x64 directory.
Enter “cmd” in the address bar of cp2k-2024.1.x64 directory and press a return key to open the command prompt.
Type "startcp2k -i <your_input_filename> -o <your_specified_output_filename>" and press enter to run your input on the cp2k.
The "startcp2k" receives the all arguments of cp2k.ssmp executable (--help, --version, etc).
Notice
This binary works on 64-bit Windows 10 or 11, does not work on 32 bit archtechture anymore.
Some libraries (like Pexsi, Sirius, etc) requires a mpi library but parallel build on Cygwin seems to be somehow problematic.
Another way to build cp2k in parallel on Windows is to build on WSL(Windows Subsystem for Linux) . But cp2k built on WSL have neither of DOS or PE signature (i.e. they are NOT Windows modules).In this case I can NOT distribute the binaries as I have done so far.
cp2k-2023.2 for Windows (x64)
This release offers the CP2K 2023.2 binary for 64-bit Windows (x64) to perform serial calculation.
(Sorry! 32-bit Windows are not supported)
The binaries in this release was built with:
gcc(gfortran) 11.4.0
openmpi 4.1.5
openblas 0.3.23
fftw 3.3.10
libint 2.6.0
libxc 6.2.2
gsl 2.7
quip 0.9.10
hdf5 1.12.2
libvdwxc 0.4.0
libvori 220621
libspglib 1.16.2
spfft 1.0.6
spla 1.5.5
The arch file "Cygwin-x86_64-gfortran.ssmp(for 2023.1)" (Same for 2023.1 and 2023.2) is used (Remove the bracket part from the file name when you use the arch).
Installation
Download and unzip "cp2k-2023.2.x64.zip". Locate the generated "cp2k-2023.2.x64" folder (~1.21 GB) on anywhere in your Windows PC storage.
How to use
Prepare your cp2k input file.
Put the input file in the cp2k-2023.2.x64 directory.
Enter “cmd” in the address bar of cp2k-2023.2.x64 directory and press a return key to open the command prompt.
Type "startcp2k -i <your_input_filename> -o <your_specified_output_filename>" and press enter to run your input on the cp2k.
The "startcp2k" receives the all arguments of cp2k.ssmp executable (--help, --version, etc).
Notice
This binary works on 64-bit Windows 10 or 11, does not work on 32 bit archtechture anymore.
Some libraries (like Pexsi, Sirius, etc) requires a mpi library but parallel build on Cygwin seems to be somehow problematic.
Another way to build cp2k in parallel on Windows is to build on WSL(Windows Subsystem for Linux) . But cp2k built on WSL have neither of DOS or PE signature (i.e. they are NOT Windows modules).In this case I can NOT distribute the binaries as I have done so far.
cp2k-2023.1 for Windows (x64)
This release offers the CP2K 2023.1 binary for 64-bit Windows (x64) to perform serial calculation.
(Sorry! 32-bit Windows are not supported)
The binaries in this release was built with:
gcc(gfortran) 11.3.0
openmpi 4.1.2
openblas 0.3.20
fftw 3.3.10
libint 2.6.0
libxc 6.0.0
gsl 2.3
quip 0.9.10
hdf5 1.12.2
libvdwxc 0.4.0
libvori 220621
libspglib 1.16.2
spfft 1.0.5
spla 1.5.2
The arch file "Cygwin-x86_64-gfortran.ssmp(for 2023.1)" is used (Remove the bracket part from the file name when you use the arch).
Installation
Download and unzip "cp2k-2023.1.x64.zip". Locate the generated "cp2k-2023.1.x64" folder (~1.22 GB) on anywhere in your Windows PC storage.
How to use
Prepare your cp2k input file.
Put the input file in the cp2k-2023.1.x64 directory.
Enter “cmd” in the address bar of cp2k-2023.1.x64 directory and press a return key to open the command prompt.
Type "startcp2k -i <your_input_filename> -o <your_specified_output_filename>" and press enter to run your input on the cp2k.
The "startcp2k" receives the all arguments of cp2k.ssmp executable (--help, --version, etc).
Notice
This binary works on 64-bit Windows 10 or 11, does not work on 32 bit archtechture anymore.
Some libraries (like Pexsi, Sirius, etc) requires a mpi library but parallel build on Cygwin seems to be somehow problematic.
Another way to build cp2k in parallel on Windows is to build on WSL(Windows Subsystem for Linux) . But cp2k built on WSL have neither of DOS or PE signature (i.e. they are NOT Windows modules).In this case I can NOT distribute the binaries as I have done so far.
CP2K-2022.1 for Windows (x64)
This release offers the CP2K 2022.1 binary for 64-bit Windows (x64) to perform serial calculation.
(Sorry! 32-bit Windows are not supported)
The binaries in this release was built with:
gcc(gfortran) 11.3.0
openmpi 4.1.2
openblas 0.3.20
fftw 3.3.10
libint 2.6.0
libxc 5.1.7
libxsmm 1.17
scalapack 2.1.0
parmetis 4.0.3
superlu_dist 6.1.0
gsl 2.3
quip b4336484fb65b0e73211a8f920ae4361c7c353fd
pexsi 1.2.0
hdf5 1.12.2
libvdwxc 0.4.0
libvori 220621
libspglib 1.16.2
sirius 7.3.0
spfft 1.0.5
spla 1.5.2
The arch file "Cygwin-x86_64-gfortran-pexsi.ssmp" is used.
Installation
Download and unzip "cp2k-2022.1.x64-pexsi.zip". Locate the generated "cp2k-2022.1.x64-pexsi" folder on anywhere in your Windows PC storage.
How to use
Prepare your cp2k input file.
Put the input file in the cp2k-2022.1.x64-pexsi directory.
Launch a Windows command prompt. That is, press "Windows" + "R" keys to open "Run" Box.
Type "cmd" and click "OK" to open.
Change the currnet directory to the cp2k-2022.1 directory with "cd" command.
Type "startcp2k -i <your_input_filename> -o <your_specified_output_filename>" and press enter to run your input on the cp2k.
The "startcp2k" receives the all arguments of cp2k.smmp executable (--help, --version, etc).
Notice
This binary has been made sure that works on 64-bit Windows 10 or 11. This does not work on 32 bit archtechture anymore.
cp2k-2022.1 for Windows (x64)
This release offers the CP2K 2022.1 binary for 64-bit Windows (x64) to perform serial calculation.
(Sorry! 32-bit Windows are not supported)
The binaries in this release was built with:
gcc(gfortran) 11.3.0
openmpi 4.1.2
openblas 0.3.20
fftw 3.3.10
libint 2.6.0
libxc 5.1.7
libxsmm 1.17
scalapack 2.1.0
parmetis 4.0.3
superlu_dist 6.1.0
gsl 2.3
quip b4336484fb65b0e73211a8f920ae4361c7c353fd
hdf5 1.12.2
libvdwxc 0.4.0
libvori 220621
libspglib 1.16.2
sirius 7.3.0
spfft 1.0.5
spla 1.5.2
This binary dose not provide the Pexsi functionality because of a MPI problem.
The arch file "Cygwin-x86_64-gfortran-nopexsi.ssmp" is used.
Installation
Download and unzip "cp2k-2022.1.x64.zip". Locate the generated "cp2k-2022.1.x64" folder on anywhere in your Windows PC storage.
How to use
Prepare your cp2k input file.
Put the input file in the cp2k-2022.1.x64 directory.
Launch a Windows command prompt. That is, press "Windows" + "R" keys to open "Run" Box.
Type "cmd" and click "OK" to open.
Change the currnet directory to the cp2k-2022.1 directory with "cd" command.
Type "startcp2k -i <your_input_filename> -o <your_specified_output_filename>" and press enter to run your input on the cp2k.
The "startcp2k" receives the all arguments of cp2k.smmp executable (--help, --version, etc).
Notice
This binary has been made sure that works on 64-bit Windows 10 or 11. This does not work on 32 bit archtechture anymore.
CP2K 9.1 for Windows (x64)
This release offers the CP2K 9.1 binary for 64-bit Windows (x64) to perform serial calculation.
(Sorry! 32-bit Windows are not supported)
The binaries in this release was built with:
gcc(gfortran) 11.2.0
openmpi 4.1.2
openblas 0.3.19
fftw 3.3.10
libint 2.6.0
libxc 5.1.7
libxsmm 1.17
scalapack 2.1.0
ptscotch 6.6.0
superlu_dist 6.1.0
gsl 2.7
quip b4336484fb65b0e73211a8f920ae4361c7c353fd
hdf5 1.12.1
libvdwxc 0.4.0
libvori 210412
libspglib 1.16.2
sirius 7.3.0
spfft 1.0.5
spla 1.5.2
This binary dose not provide the Pexsi functionality because of a MPI problem.
The arch file "Cygwin-x86_64-gfortran-nopexsi.ssmp" is used.
Installation
Download and unzip "cp2k-9.1.x64.zip". Locate the generated "cp2k-9.1.x64" folder on anywhere in your Windows PC storage.
How to use
Prepare your cp2k input file.
Put the input file in the cp2k-9.1.x64 directory.
Launch a Windows command prompt. That is, press "Windows" + "R" keys to open "Run" Box.
Type "cmd" and click "OK" to open.
Change the currnet directory to the cp2k-9.1 directory with "cd" command.
Type "startcp2k -i <your_input_filename> -o <your_specified_output_filename>" and press enter to run your input on the cp2k.
The "startcp2k" receives the all arguments of cp2k.smmp executable (--help, --version, etc).
Notice
This binary has been made sure that works on 64-bit Windows 10 or 11. This does not work on 32 bit archtechture anymore.
CP2K 8.1 for Windows (x64)
This Release offers the CP2K 8.1 binary for 64-bit Windows (x64) to perform serial calculation.
The binaries in this release was built with:
gcc (gfortran) 10.2.0
fftw3 3.3.8
openmpi 4.1.0
openssh 8.4p-1.2
libxc 4.3.4
libint 2.6.0 (lmax=7)
libxsmm 1.16.1
spglib 1.10.4
sirius 7.0.2
quip 1ff93b3400b83e804f0f2e857e70c5e4133d9705
pexsi 1.2.0
scotch 6.0.0
parmetis 4.0.3
superLU_DIST 6.1.0
libvori 201229
The arch file "Cygwin-x86_64-gfortran-stack4194304.ssmp" is used.
Installation
Download and unzip "cp2k-8.1.x64.zip". Locate the generated "cp2k-8.1(x64)" folder on anywhere in your Windows PC storage.
How to use
- Prepare your cp2k input file.
- Put the input file in the cp2k-8.1(x64) directory.
- Launch a Windows command prompt. That is, press "Windows" + "R" keys to open "Run" Box.
Type "cmd" and click "OK" to open. - Change the currnet directory to the cp2k-8.1 directory with "cd" command.
- Type "startcp2k -i <your_input_filename> -o <your_specified_output_filename>" and press enter to run your input on the cp2k.
The "startcp2k" receives the all arguments of cp2k.sopt executable (--help, --version, etc).
Notice
This binary has been made sure that works on 64-bit Windows 10. This does not work on Windows XP anymore.
CP2K 8.1 for Windows (x86)
This Release offers the CP2K 8.1 binary for 32-bit Windows (x86) to perform serial calculation.
The binaries in this release was built with:
gcc (gfortran) 10.2.0
fftw3 3.3.8
openmpi 4.0.5
openssh 8.4p-1.2
libxc 4.3.4
libint 2.6.0 (lmax=4)
spglib 1.10.4
sirius 7.0.2
quip 357e28d155e14198ab950f7b440c22f4f8ab7852
pexsi 1.2.0
scotch 6.0.0
parmetis 4.0.3
superLU_DIST 6.1.0
libvori 201229
The arch file "Cygwin-i686-gfortran-FFTW3-LIBINT2-SIRIUS-PEXSI.ssmp" is used.
After building, cp2k.ssmp was editted on Microsoft Visual Studio Tools "editbin" to stack size 4,194,304 bytes,
which is twice of the default size, with the command "editbin cp2k.ssmp /STACK:0x400000".
This may be same as adding "-Wl,--stack,4194304" to FCFLAGS in the arch file and doing make.
Installation
Download and unzip "cp2k-8.1.x86.zip". Locate the generated "cp2k-8.1(x86)" folder on anywhere in your Windows PC storage.
How to use
- Prepare your cp2k input file.
- Put the input file in the cp2k-8.1(x86) directory.
- Launch a Windows command prompt. That is, press "Windows" + "R" keys to open "Run" Box.
Type "cmd" and click "OK" to open. - Change the currnet directory to the cp2k-8.1 directory with "cd" command.
- Type "startcp2k -i <your_input_filename> -o <your_specified_output_filename>" and press enter to run your input on the cp2k.
The "startcp2k" receives the all arguments of cp2k.sopt executable (--help, --version, etc).
Notice
- This binary has been made sure that works on 32/64-bit Windows 10. This does not work on Windows XP anymore.
- Although the binary was build on a 32-bit(x86) architecure, it is recommended to run on a 64-bit Windows with implicit WOW64 to avoid memory allocation errors (which are found for, for example, inputs in tests/QS/regtest-pexsi).
CP2K 8.2 for Windows (x64)
This Release offers the CP2K 8.2 binary for 64-bit Windows (x64) to perform serial calculation.
The binaries in this release was built with:
gcc (gfortran) 10.2.0
fftw3 3.3.8
openmpi 4.1.0
openssh 8.4p-1.2
scalapack-2.1.0
libxc 5.1.4
libint 2.6.0 (lmax=7)
libxsmm 1.16.1
spglib 1.10.4
sirius 7.0.2
quip b4336484fb65b0e73211a8f920ae4361c7c353fd
pexsi 1.2.0
scotch 6.0.0
parmetis 4.0.3
superLU_DIST 61041201229
libvdwxc-0.4.0
The arch file "Cygwin-x86_64-gfortran.ssmp" is used.
Installation
Download and unzip "cp2k-8.2.x64.zip". Locate the generated "cp2k-8.2.x64" folder on anywhere in your Windows PC storage.
How to use
- Prepare your cp2k input file.
- Put the input file in the cp2k-8.2.x64 directory.
- Launch a Windows command prompt. That is, press "Windows" + "R" keys to open "Run" Box.
Type "cmd" and click "OK" to open. - Change the currnet directory to the cp2k-8.1 directory with "cd" command.
- Type "startcp2k -i <your_input_filename> -o <your_specified_output_filename>" and press enter to run your input on the cp2k.
The "startcp2k" receives the all arguments of cp2k.sopt executable (--help, --version, etc).
CP2K 8.0 for Windows
This Release offers the CP2K 8.0 (development version, cloned at 2020/02/29, source code revision git:73e2052 except sirius_interface.f which are for 7.1 and git:e635599) binary for 32bit Windows to perform serial (no parallel) calculation.
The sirius_interface.f in 8.0 is not compatible with sirius 6.3.1 and the older version is used temporarily.
The binaries in this release was built with:
gcc (gfortran) 4.9.3
fftw3 3.2.2
libxc 4.0.4
libint 2.6.0 (lmax=4)
spglib 1.10.4
sirius 6.3.1
The data folder and data files are not included in the zip archive.
Please download the data from https://github.com/cp2k/cp2k