[CP2K-user] [CP2K:18846] Minimal build of cp2k-2023.1 fails

[Scott Milner]

I forgot to mention, I also needed to install a more recent version of wget 
(1.21), again built from source, again downloaded from GNU.  Older versions 
of wget can't download packages that CP2K toolchain needs, because of 
errors with checking certificates.

On Wednesday, May 24, 2023 at 7:51:14 PM UTC-4 Scott Milner wrote:

> **These instructions may be useful to others trying to build cp2k on older 
> clusters (mine runs Centos 7, installed in 2018).**
>
> I was never able to successfully build local.ssmp.  However, I was able to 
> build local.psmp, as follows:
>
> 1) I installed a more recent gcc, version 7.5.0, by building it from 
> source downloaded from GNU project.
>
> 2) I used toolchain, and requested that the compilers be installed (this 
> installs gcc 12):
>
>      install_cp2k_toolchain.sh --with-fftw --with-openblas 
> --mpi-mode=openmpi --with-gcc=install
>
> 3) Then 
>
>      make ARCH=local VERSION=psmp 
>
> works without errors.
>
>
>
> On Tuesday, May 16, 2023 at 7:02:49 AM UTC-4 Milner, Scott Thomas wrote:
>
>> Dear Matthias — Thanks for your prompt reply.  The reason I am building 
>> from source is that I want a version with PLUMED.  Building this minimal 
>> version is a preliminary, to make sure the build works.  What I ultimately 
>> want is a build that has PLUMED, and runs on a single node; my cluster does 
>> not have fast interconnects, so multinode jobs are not practical there). 
>>  If I understand correctly, this means the build has no need for MPI, hence 
>> the flag “—mpi-mode=no”:  is that correct? 
>>
>> As you can see from my email, I built everything from scratch, with no 
>> “=system”, precisely to avoid any incompatibilities.  It may be that 
>> somehow in previous build attempts I created some “left-overs” as you say, 
>> that are interfering with the current attempt.  I will start from a 
>> completely fresh unpack of the cp2k tarball and try once more. 
>>
>> Finally, is there some way to deal with the failure of the toolchain 
>> script to download necessary packages from cp2k.org (because of expired 
>> certificates), other than to download each one by hand?
>>
>> Best regards
>>
>> Scott 
>>
>> On May 16, 2023, at 4:19 AM, Krack Matthias <matthia... at psi.ch> wrote:
>>
>> You don't often get email from matthia... at psi.ch. Learn why this is 
>> important <https://aka.ms/LearnAboutSenderIdentification>
>>
>> Dear Scott
>>  
>> there is no need to build a serial cp2k.ssmp binary, because you can 
>> download a pre-compiled binary here 
>> <https://github.com/cp2k/cp2k/releases/download/v2023.1/cp2k-2023.1-Linux-gnu-x86_64.ssmp>
>> .
>> Note, that such a serial cp2k binary is mostly useful for testing or 
>> education, but not for production runs.
>>  
>> I also have the gcc version 7.5.0 installed on my PC as the default 
>> system compiler. With that, I can compile and run the regression tests for 
>> cp2k-2023.1 without any issue using the commands you reported. So I suspect 
>> that the issues you are seeing are related to the environment configuration 
>> on your system. Maybe, there are left-overs from previous installation 
>> attempts which interfere now with the current installation. Try to start 
>> from scratch (new login session, new cp2k folder created using “git clone” 
>> or “tar -xf’).
>>  
>> Best regards
>>  
>> Matthias
>>  
>>
>> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
>> Scott Milner <st... at psu.edu>
>> *Date: *Tuesday, 16 May 2023 at 04:12
>> *To: *cp2k <cp... at googlegroups.com>
>> *Subject: *[CP2K:18815] Minimal build of cp2k-2023.1 fails
>> I am trying to build cp2k-2023.1 on x86-64 Linux architecture using 
>> gcc-7.5.0 
>> (which is listed as working, see 
>> https://www.cp2k.org/dev:compiler_support).
>>  
>> I tried the absolute simplest build possible:
>>      install_cp2k_toolchain.sh --with-fftw --with-openblas --mpi-mode=no
>> which proceeded without errors (except that I had to download all the 
>> .b2z files for the packages by hand, because the certificates have expired 
>> -- grrrr).
>>  
>> But the compile failed:  after the obligatory
>>      source 
>> /home/stm9/group/SOFTWARE/cp2k-2023.1/tools/toolchain/install/setup
>> and copying the architecture files to where they need to go,
>> the make command
>>      make -j 32 ARCH=local VERSION=ssmp
>> generated errors:
>>  
>> /data1/group/SOFTWARE/cp2k-2023.1/lib/local/ssmp/libcp2kmpiwrap.a(message_passing.o): 
>> In function `__message_passing_MOD_mp_abort':
>> /data1/group/SOFTWARE/cp2k-2023.1/src/mpiwrap/message_passing.F:1156: *undefined 
>> reference to `_gfortran_stop_numeric_f08'*
>> collect2: error: ld returned 1 exit status
>> make[3]: *** 
>> [/data1/group/SOFTWARE/cp2k-2023.1/exe/local/parallel_rng_types_unittest.ssmp] 
>> Error 1
>> make[2]: *** [all] Error 2
>> make[1]: *** [ssmp] Error 2
>> make: *** [all] Error 2
>>  
>> This is the most frustrating build I have dealt with in a long time.  I 
>> would much appreciate it if a knowledgeable CP2K-er can help build this app.
>>  
>> Scott Milner
>> Professor of Chemical Engineering
>> Penn State University
>>  
>>  
>>  
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