DBCSR error during build

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jerryt...@gmail.com

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Sep 28, 2022, 1:29:25 PMSep 28
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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

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Sep 29, 2022, 5:26:06 AMSep 29
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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

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Oct 8, 2022, 10:22:52 AMOct 8
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Hi Alfio,
Thank you.  I found the problem.

Jerry

jerryt...@gmail.com

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Oct 16, 2022, 4:50:19 PMOct 16
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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

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Oct 16, 2022, 5:09:59 PMOct 16
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Oops, here's the arch file that I sourced.
Linux-intel-x86_64-tanoury.psmp

Alfio Lazzaro

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Oct 17, 2022, 4:06:04 AMOct 17
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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:


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

Alfio

jerryt...@gmail.com

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Oct 17, 2022, 3:18:31 PMOct 17
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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
cp2k-2022.2-installation.log

jerryt...@gmail.com

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Oct 17, 2022, 4:10:42 PMOct 17
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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

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Oct 18, 2022, 3:56:45 AMOct 18
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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

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Oct 18, 2022, 4:21:17 AMOct 18
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I recommend everyone use linux build just update the destro and install using git. Contact here If you got Any issues.
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