DBCSR error during build

[jerryt...@gmail.com]

Dear Forum,

I am building CP2K 2022.1 with Intel 2021.3 compilers and MKL using the toolchain.  After the toolchain built the arch files, I then went to build dbcsr following the directions on your website.  I used the following for cmake:

cmake -DUSE_SMM=libxsmm -DUSE_ACCEL=cuda -DWITH_GPU=V100 -DCMAKE_HAVE_LIBC_PTHREAD=/usr/include -DBLA_VENDOR=Intel10_64lp_seq ..

However, during I got the following error:

-- Performing Test f95-reshape-order-allocatable - Success
CMake Error at cmake/fypp-sources.cmake:9 (message):
  Failed to find the FYPP preprocessor.
Call Stack (most recent call first):
  src/CMakeLists.txt:3 (include)


-- Configuring incomplete, errors occurred!

Please provide guidance on how to fix this.

Best regards,
Jerry

[Alfio Lazzaro]

DBCSR is part of CP2K as a submodule and it is fully integrated in the CP2K compilation. You don't need to build it separately. So just compile CP2K and it will automatically compile DBCSR too.

Alfio

[jerryt...@gmail.com]

Hi Alfio,

Thank you.  I found the problem.

Jerry

[jerryt...@gmail.com]

Hi Alfio,

I started over and compiled CP2K by sourcing the attached arch file, slightly modified from the original.  However, I got a DBCSR error:

$  make -j 8 ARCH=Linux-intel-x86_64-tanoury VERSION=psmp
Discovering programs ...
/cluster/home/tanoury/CP2K/cp2k-2022.1_Intel/exts/Makefile.inc:2: *** "No DBCSR submodule available, please run '$  make -j 8 ARCH=Linux-intel-x86_64-tanoury VERSION=psmp
Discovering programs ...
/cluster/home/tanoury/CP2K/cp2k-2022.1_Intel/exts/Makefile.inc:2: *** "No DBCSR submodule available, please run 'git submodule update --init --recursive'".  Stop.
make[1]: *** [psmp] Error 2
make: *** [all] Error 2
".  Stop.
make[1]: *** [psmp] Error 2
make: *** [all] Error 2

I ran 'git submodule update --init --recursive' from the cp2k home directory and in the dbcsr directory, but got the same message shown below:

cd

fatal: Not a git repository (or any parent up to mount point /cluster)
Stopping at filesystem boundary (GIT_DISCOVERY_ACROSS_FILESYSTEM not set).

This was the reason why I was build DBCSR separately.  How do I fix this?

Kind regards,

Jerry

[jerryt...@gmail.com]

Oops, here's the arch file that I sourced.

[Alfio Lazzaro]

Dear Jerry,

Could you confirm how you are downloading CP2K? From the message "fatal: Not a git repository (or any parent up to mount point /cluster)" I assume you are not using git. Please, check the instructions at:

https://github.com/cp2k/cp2k#downloading-cp2k-source-code

https://github.com/cp2k/cp2k/blob/master/INSTALL.md

Basically, you can use the versioned tarballs, cp2k-X.Y.tar.bz2 or "git clone --recursive".

Alfio

[jerryt...@gmail.com]

Dear Alfio,

I downloaded CP2K via git as follows:

git clone -b support/v2022.2 https://github.com/cp2k/cp2k.git cp2k-2022.2_Intel

I then cd to cp2k-2022.2_Intel and ran:

"source arch/Linux-intel-x86_64-tanoury.psmp" using the arch file I attached previously.

Please see the attached log file for the compile details.

Kindest regards,

Jerry

[jerryt...@gmail.com]

Hi Alfio,

I finally figured it out.  Each time I got the DBCSR error, I got the message:

/cluster/home/tanoury/CP2K/cp2k-2022.2_Intel/exts/Makefile.inc:2: *** "No DBCSR submodule available, please run 'git submodule update --init --recursive'".  Stop.

When compiling cp2k from cp2k-2022.2.zip, running 'git submodule update --init --recursive' did not work, even though that was the error message. 

When compiling cp2k from 'git clone -b support/v2022.2 https://github.com/cp2k/cp2k.git cp2k-2022.2_Intel', running 'git submodule update --init --recursive' worked. 

It seems the error message is the same whether cp2k is compiled from the unpackaged zip file or from git download.  However, the update ONLY WORKS for the git download.

Jerry

[Alfio Lazzaro]

Hello Jerry,

I'm glad that you get CP2K to compile.

For completeness:

1. You always need `--recursive` when using `git clone`, i.e. `git clone -b support/v2022.2 --recursive https://github.com/cp2k/cp2k.git cp2k`. If you miss the flag (like in your case), then the solution is to use `git submodule update --init --recursive`, as you did

2. As stated at https://github.com/cp2k/cp2k/blob/master/INSTALL.md#1-acquire-the-code, you have to download the cp2k-X.Y.tar.bz2 file. The .zip version is broken (it misses the submodules, as you found)

[CC_nerd]

I recommend everyone use linux build just update the destro and install using git. Contact here If you got Any issues.