Hi everyone,

here is the CmDock source code repository: https://gitlab.com/Jukic/cmdock.
This is the main application that we use in the project. Now you can try and build it for your own platforms!

We have many plans and invite C++ devs, especially ones with CUDA and parallel computing knowledge to join our project.
If you would like to join, please contact Marko: jukic (dot) marko (at) gmail (dot) com.

With best wishes,
Natalia

Hi everyone,
here is the CmDock source code repository: https://gitlab.com/Jukic/cmdock.
This is the main application that we use in the project. Now you can try and build it for your own platforms!

Great!!!!

We have many plans and invite C++ devs, especially ones with CUDA and parallel computing knowledge to join our project.

Why not OpenCl??

OpenCL is a great idea! If you know it and want to help with it, please contact us!

A brief summary of C++ in 2020

How can I install the new client without much effort? and is it doing better with the GPU than BOINC?

GPU version of CMDOCK is currently not available. We will start to work on GPU version very soon ;-)

If you have experience on GPU programming and you would like to contribute to the project just drop

an email to jukic dot marko @ gmail dot com

Ok, well, thanks for the great work

I intend to compile cmdock for AVX-512 provided that I can teach myself how to do it. Do you recommend a good site for learning to compile for Ubuntu???

---

Following these instructions https://gitlab.com/Jukic/cmdock/-/blob/master/INSTALL.md
Since this tyro is compiling for the first time this century I'll have lots of naive questions.
1. meson setup <builddir>
My first guess where is: /usr/local/src
2. CC=clang CXX=clang++ meson ... on Linux
It seems odd to specify two languages to compile in. Should I pick just one and which one? E.g., CXX=clang++ meson
3. meson setup <builddir> --buildtype <debug|debugoptimized|release> --prefix </absolute/install/path/>
No guidance given as to which --prefix option to use. This also begs the question from Environment Variables export CMDOCK_ROOT=/path/to/cmdock is --prefix = /path/to/cmdock ???

Looking ahead to the ultimate objective I will have created a program called e.g. cmdock_AVX512.
Do I just replace cmdock-wrapper_1.1_x86_64-pc-linux-gnu with cmdock_AVX-512???
Will the contents of cmdock-boinc_job_1.1_x86_64-pc-linux-gnu.xml need to be altered???

---

I started trying to compile this. It seems to have non-free dependencies on software from daylight.com. Is this correct?

Hello! We are not aware of such a dependency (could you please point out the file in question?)

Upd.: is it https://gitlab.com/Jukic/cmdock/-/blob/master/meson.build#L158?

This is an optional reference to the modules that can work with SMILES strings.

P.S.: CmDock is a fork of an open-source project which had no non-free dependencies declared. We ourselves did not add anything non-free and will keep the project free always.

Checkpoints - none?

SiDock does not seem to be doing checkpoints/save-points of its work.

So a BOINC manager shutdown with 'stop running projects' (or perhaps a system crash/reboot) loses >all< work done so far.

Four SiDock work units have gone from just under two days remaining, back to four-plus days, with less than 1% completed.
=
I would prefer to donate to projects who can >complete< work units, despite occasional crashes and shutdown on my end.

Thank you.

CmDock does checkpoint (typically every 5–⁠15 minutes), but there are a couple of bugs:

• On Windows, BOINC doesn’t know about the checkpoints. The issue is discussed in this thread. After a restart, the percentage complete usually recovers after a few minutes, but the previous elapsed CPU time is lost and so the BOINC credit will be lower. The problem has been fixed at source, though the project hasn’t updated its application yet.
  
  
• If a task resumes from a checkpoint but gets restarted before it has saved another checkpoint, it might restart from the beginning or report completion and fail validation. (Mentioned in threads here and here.) The bug has been reported.
  

I used

meson setup  --prefix /opt/cmdock-0.2.0 build --buildtype release --optimization=3 -Dcpp_args=' -pipe -march=native  -mtune=native -flto '  -Dc_args=' -pipe -march=native  -mtune=native -flto '

 meson compile -C build -j 8

sudo meson install -C build

app_info.xml

<app_info>
<app>
        <name>cmdock-s</name>
        <user_friendly_name>CurieMarieDock 0.2.0 short tasks</user_friendly_name>
</app>
<app>
        <name>cmdock-l</name>
        <user_friendly_name>CurieMarieDock 0.2.0 long tasks</user_friendly_name>
</app>
<file_info>
        <name>cmdock-s_wrapper_0.2.0</name>
        <sticky/>
        <executable/>
</file_info>
<file_info>
        <name>cmdock-l_wrapper_0.2.0</name>
        <sticky/>
        <executable/>
</file_info>
<file_info>
        <name>cmdock</name>
        <sticky/>
        <executable/>
</file_info>
<file_info>
        <name>cmdock-l_job_0.2.0.xml</name>
        <sticky/>
</file_info>
<file_info>
        <name>cmdock-s_job_0.2.0.xml</name>
        <sticky/>
</file_info>
<file_info>
        <name>docking_out</name>
        <sticky/>
</file_info>

<app_version>
        <app_name>cmdock-s</app_name>
        <version_num>100</version_num>
        <file_ref>
                <file_name>cmdock-s_wrapper_0.2.0</file_name>
                <main_program/>
        </file_ref>
        <file_ref>
                <file_name>cmdock</file_name>
                <open_name>cmdock</open_name>
                <copy_file/>
        </file_ref>
        <file_ref>
                <file_name>cmdock-s_job_0.2.0.xml</file_name>
                <open_name>job.xml</open_name>
                <copy_file/>
        </file_ref>
        <file_ref>
                <file_name>docking_out</file_name>
                <open_name>docking_out</open_name>
                <copy_file/>
        </file_ref>
</app_version>
<app_version>
        <app_name>cmdock-l</app_name>
        <version_num>100</version_num>
        <file_ref>
                <file_name>cmdock-l_wrapper_0.2.0</file_name>
                <main_program/>
        </file_ref>
        <file_ref>
                <file_name>cmdock</file_name>
                <open_name>cmdock</open_name>
                <copy_file/>
        </file_ref>
        <file_ref>
                <file_name>cmdock-l_job_0.2.0.xml</file_name>
                <open_name>job.xml</open_name>
                <copy_file/>
        </file_ref>
        <file_ref>
                <file_name>docking_out</file_name>
                <open_name>docking_out</open_name>
                <copy_file/>
        </file_ref>
</app_version>
</app_info>

cmdock-s_job_0.2.0.xml

<job_desc>
        <task>
                <application>cmdock</application>
                <stdout_filename>docking_log</stdout_filename>
                <command_line>-c -j 1 -b 1  -r target.prm -p "/opt/cmdock-0.2.0/data/scripts/dock.prm" -f htvs.ptc -i ligands.sdf -o docking_out</command_line>
                <checkpoint_filename>docking_out.chk</checkpoint_filename>
                <fraction_done_filename>docking_out.progress</fraction_done_filename>
                <setenv>CMDOCK_ROOT=/opt/cmdock-0.2.0/</setenv>
                <setenv>LD_LIBRARY_PATH=/opt/cmdock-0.2.0/lib:$LD_LIBRARY_PATH</setenv>
                <setenv>PERL5LIB=/opt/cmdock-0.2.0/lib:$PERL5LIB</setenv>
        </task>
        <unzip_input>
                <zipfilename>ligands.zip</zipfilename>
        </unzip_input>
</job_desc>

cmdock-l_job_0.2.0.xml

<job_desc>
    <task>
        <application>cmdock</application>
        <stdout_filename>docking_log</stdout_filename>
        <command_line>-c -j 1 -b 1  -r target.prm -p "/opt/cmdock-0.2.0/data/scripts/dock.prm" -f htvs.ptc -i ligands.sdf -o docking_out</command_line>
        <checkpoint_filename>docking_out.chk</checkpoint_filename>
        <fraction_done_filename>docking_out.progress</fraction_done_filename>
        <setenv>CMDOCK_ROOT=/opt/cmdock-0.2.0/</setenv>
        <setenv>LD_LIBRARY_PATH=/opt/cmdock-0.2.0/lib:$LD_LIBRARY_PATH</setenv>
        <setenv>PERL5LIB=/opt/cmdock-0.2.0/lib:$PERL5LIB</setenv>
    </task>
    <unzip_input>
        <zipfilename>ligands.zip</zipfilename>
    </unzip_input>
</job_desc>

Then i created symlink with

ln -s /opt/cmdock-0.2.0/bin/cmdock cmdock

and created empty file with

touch docking_out

Also downloaded boinc wrapper from https://boinc.berkeley.edu/dl/wrapper_26014_x86_64-pc-linux-gnu.zip
extracted, copied and renamed to cmdock-s_wrapper_0.2.0 and cmdock-l_wrapper_0.2.0

I'm inclined to try building my own binary, but I realized even my newly signed up hosts get tasks of quorum 1. That's probably not a great idea in general when the reliability and correctness of a host is unproven. I remember BOINC has some option to turn on additional validation until a host is proven to generate reliable results.

Would I get additional validation if I switch to anonymous platform? The last thing I want is accidentally generating bogus results because of some compiler difference. Or would `-Dtests=true` be enough confidence that my compiled binaries are correct?

When I tried to compile on Ubuntu 23.10, I've already had to make one change.

$ git diff
diff --git a/src/lib/Rbt.cxx b/src/lib/Rbt.cxx
index e953312..7cf5bb2 100644
--- a/src/lib/Rbt.cxx
+++ b/src/lib/Rbt.cxx
@@ -14,6 +14,7 @@

 #include <algorithm> //For sort
 #include <climits>   //For PATH_MAX
+#include <cstdint>   //For uint64_t
 #include <cstdlib>   //For getenv
 #include <ctime>     //For time functions
 #include <dirent.h>  //For directory handling
@@ -581,4 +582,4 @@ bool Rbt::endsWith (std::string const &fullString, std::string const &ending) {
     } else {
         return false;
     }
-}
\ No newline at end of file
+}

Also thanks to @kotenok2000. I haven't got to the anonymous platform part yet, but your comment will likely make that far easier for me. :-D