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Matthias Krack 2025-01-08 18:35:40 +01:00
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INSTALL.md
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@ -160,7 +160,7 @@ required.
- Recommended way to build LIBINT: Download a CP2K-configured LIBINT library from
[libint-cp2k](https://github.com/cp2k/libint-cp2k). Build and install LIBINT by following the
instructions provided there. Note that using a library configured for higher maximum angular
momentum will increase build time and binary size of CP2K executable (assuming static linking).
momentum will increase build time and binary size of CP2K binary (assuming static linking).
- CP2K is not hardwired to these provided libraries and any other LIBINT library (version >= 2.5.0)
should be compatible as long as it was compiled with `--enable-eri=1` and default ordering.
- Avoid debugging information (`-g` flag) for compiling LIBINT since this will increase library size
@ -511,13 +511,13 @@ TREXIO - Open-source file format and library. Support for TREXIO can be enabled
The location of compiler and libraries needs to be specified. Examples for several common
architectures can be found in [arch folder](./arch/). The names of these files match
`architecture.version` e.g., [Linux-x86-64-gfortran.sopt](./arch/Linux-x86-64-gfortran.sopt).
`architecture.version` e.g., [Linux-gnu-x86_64.psmp](./arch/Linux-gnu-x86_64.psmp).
Alternatively, <https://dashboard.cp2k.org> provides sample arch files as part of the testing
reports (click on the status field, search for 'ARCH-file').
Conventionally, there are six versions:
| Acronym | Meaning |
| VERSION | Meaning |
| ------- | -------------------------------- |
| sdbg | OpenMP + debug settings |
| sopt | OpenMP + OMP_NUM_THREADS=1 |
@ -528,6 +528,12 @@ Conventionally, there are six versions:
You'll need to modify one of these files to match your system's settings.
Some architecture files like the file [Linux-gnu-x86_64.psmp](./arch/Linux-gnu-x86_64.psmp) are sourceable (see above), i.e.
```shell
source arch/Linux-gnu-x86_64.psmp
```
will launch a build of the CP2K toolchain which will build all dependencies needed for compiling CP2K. Building a `psmp` version will also create a `popt` CP2K binary and vice versa. The same is true for the `ssmp` and `sopt` versions of CP2K.
You can now build CP2K using these settings (where -j N allows for a parallel build using N
processes):
@ -538,34 +544,27 @@ make -j N ARCH=architecture VERSION=version
e.g.
```shell
make -j N ARCH=Linux-x86-64-gfortran VERSION=sopt
make -j N ARCH=Linux-gnu-x86_64 VERSION=psmp
```
as a short-cut, you can build several version of the code at once
A CP2K binary should appear in the `./exe/ARCH/` folder.
```shell
make -j N ARCH=Linux-x86-64-gfortran VERSION="sopt popt ssmp psmp"
```
An executable should appear in the `./exe/` folder.
All compiled files, libraries, executables, etc. of all architectures and versions can be removed
with
All compiled files, libraries, binaries, etc. of all architectures and versions can be removed with
```shell
make distclean
```
To remove only objects and mod files (i.e., keep exe) for a given ARCH/VERSION use, e.g.,
To remove only `*.o` and `*.mod` files (i.e. keep CP2K binaries in exe) for a given ARCH/VERSION use
```shell
make ARCH=Linux-x86-64-gfortran VERSION=sopt clean
make ARCH=Linux-gnu-x86_64 VERSION=psmp clean
```
to remove everything for a given ARCH/VERSION use, e.g.,
To remove everything for a given ARCH/VERSION use
```shell
make ARCH=Linux-x86-64-gfortran VERSION=sopt realclean
make ARCH=Linux-gnu-x86_64 VERSION=psmp realclean
```
### 3b. Compilation Flags
@ -619,7 +618,7 @@ You can build CP2K for use as a library by adding `libcp2k` as an option to your
e.g.
```shell
make -j N ARCH=Linux-x86-64-gfortran VERSION=sopt libcp2k
make -j N ARCH=Linux-gnu-x86_64 VERSION=psmp libcp2k
```
This will create `libcp2k.a` in the relevant subdirectory of `./lib/`. You will need to add this
@ -636,7 +635,7 @@ encountered in the source. These are compiler specific and are to be found in th
`./obj/` that corresponds to your build, e.g.,
```shell
./obj/Linux-x86-64-gfortran/sopt/
./obj/Linux-gnu-x86_64/psmp/
```
In order for your compiler to find these, you will need to indicate their location to the compiler
@ -669,7 +668,7 @@ In any case please tell us your comments, praise, criticism, thanks, etc. see
## 7. Manual
A reference manual of CP2K can be found on the web: <https://manual.cp2k.org> or can be generated
using the cp2k executable, see <https://manual.cp2k.org/trunk/generate_manual_howto.html>
using the cp2k binary, see <https://manual.cp2k.org/trunk/generate_manual_howto.html>
## 8. Happy computing