GPUGrid: CPU app Quantum Chemistry - Overclock.net - An Overclocking Community

Forum Jump: 

GPUGrid: CPU app Quantum Chemistry

Reply
 
Thread Tools
post #1 of 13 (permalink) Old 11-10-2017, 03:10 PM - Thread Starter
New to Overclock.net
 
mmonnin's Avatar
 
Join Date: Nov 2012
Posts: 5,826
Rep: 282 (Unique: 135)
https://www.gpugrid.net/forum_thread.php?id=4649&nowrap=true#48127

1 - Its multithreaded.
2 - Linux 64bit only.
3 - Doesn't work.
4 - Some people can't get tasks.
Quote:
Dears,

we would like to test our new CPU multicore application for quantum chemistry tasks ("QC"). Since it’s the first time we have a CPU app out, I’ll test the behavior of GPUGRID with a relatively large batch that you will see soon. Workunits are named "*QC309big*".

Here’s some features of the app, in short (subject to change):

* Platform: Linux only for now, generic x64.
* Threads: as many as Boinc decides. I guess it depends on your machine, your preferences, and other running tasks in ways which are obscure to me…
* Run time: about 1 CPU hour per WU (so, shorter if multithreading)
* Credit: computed with the default algorithm (tasks are short, don’t expect much). Bonus mechanism for fast turnaround is still on.
* Known bugs: restarts and checkpoints. This should be mitigated with the “keep in memory when suspended” option. Sorry about that, it’s outside of our control.
* Network behavior: the first time you get a WU of this kind it downloads a Python interpreter (miniconda) and then some open-source packages, and installs them in the project directory. The installation is reused whenever possible.
* Disk usage: could go around 1 GB, perhaps more when tasks are running. Resetting the project should remove everything.
* Memory usage: should be around 1 GB when running.

Depending on the results of this test, we’ll start thinking about other platforms.

Thanks and nice crunching!

Toni

All reports so far get this error:
Quote:
/var/lib/boinc2/projects/www.gpugrid.net/miniconda/bin/psi4: 3: /var/lib/boinc2/projects/www.gpugrid.net/miniconda/bin/psi4: readlink: not found
/var/lib/boinc2/projects/www.gpugrid.net/miniconda/bin/psi4: 9: /var/lib/boinc2/projects/www.gpugrid.net/miniconda/bin/psi4: /bin/psi4.bin: not found

FYI as an upcoming app. Not yet recommended.

Edit: Evidently Centos works ok.


mmonnin is offline  
Sponsored Links
Advertisement
 
post #2 of 13 (permalink) Old 11-10-2017, 05:57 PM
lanofsong is offline  
post #3 of 13 (permalink) Old 11-10-2017, 08:32 PM
Fluffy Fennec Foxes!
 
WhiteWulfe's Avatar
 
Join Date: Oct 2013
Location: C-YXD (aka Edmonton, Canada)
Posts: 10,529
Rep: 167 (Unique: 123)
Interesting to see a cpu app come out for them, as they've been so gung ho about gpu for so long.

Here's hoping the issues are sorted out shortly, maybe an Android version is added in (or at least Linux on ARM), and it offers a semblance of decent credit after a while... Last one is mainly due to the fact that cpu guys would hope for payouts at least somewhat similar to mid range gpus after a while.

I <3 Mechanical Keyboards | Member of OCN's Headphone club
Quote:Originally Posted by xxbassplayerxx 
Don't mind Wulfe. He's writing his book one post at a time.
JägerWulfe
(19 items)
Gigadestroyer
(13 items)
CPU
Intel i7-4770K
Motherboard
Gigabyte Z87X-OC
GPU
MSI GTX 980 Ti Gaming 6G Golden Edition
RAM
G.Skill Triden-X 16GB DDR3-2400
Hard Drive
Maxtor 2TB Black
Hard Drive
Seagate 2TB SATA3
Optical Drive
LG DVD-RW
Power Supply
EVGA SuperNova 1000G2
Cooling
Cryorig R1 ultimate
Case
NZXT Phantom 820 Black
Operating System
Windows 7 Home Premium 64 bit
Monitor
BenQ VP2210
Monitor
BenQ VP2210
Keyboard
Razer BlackWidow Ultimate
Mouse
Steel Series Worgen
Mouse
Roccat Nyth
Audio
JDS Labs O2 + ODAC Rev.B
Audio
AKG K712
Audio
Audio Technica ATH-M50X
CPU
i7 3770k
Motherboard
Maximus V Formula
GPU
EVGA GTX 780 Classified
RAM
Corsair Dominator Platinum 1866MHz
Hard Drive
Kingston 64GB SSDnow 200
Power Supply
EVGA 1000w G2
Cooling
CoolerMaster MasterLiquid Pro 240
Case
Open Bench Table
Operating System
Windows 7 64 Bit
Monitor
Dell E2213H
Keyboard
Logitech G15 v2
Mouse
Corsair M95
Mouse
3' wide battle mat
CPU
AMD Phenom II X4 955 Black Edition
Motherboard
Asus Crosshair IV Formula
GPU
EVGA GTX 770 SuperClocked
RAM
4x Kingston Hyperx 4GB
Hard Drive
Seagate 3TB
Power Supply
Fractal Designs Newton 600w
Cooling
Arctic Cooling Freezer 13 Pro
Case
Fractal Designs Define R4
Operating System
Windows 7 Home Premium 64 bit
Monitor
Dynex 32" television
Keyboard
Razer Black Widow Ultimate 2013
Mouse
Logitech G700
▲ hide details ▲


WhiteWulfe is offline  
Sponsored Links
Advertisement
 
post #4 of 13 (permalink) Old 11-13-2017, 05:16 AM - Thread Starter
New to Overclock.net
 
mmonnin's Avatar
 
Join Date: Nov 2012
Posts: 5,826
Rep: 282 (Unique: 135)
I completed one this morning in Ubuntu. The admin updated the app. I had also created a symlink so I can't be sure which part fixed it. If it fails for someone, try this
Code:
sudo ln -sf /bin/readlink /usr/bin/readlink

Edit: 2 completed 721 and 690 points each.
Edit: 4 completed. Some people can't get work.


mmonnin is offline  
post #5 of 13 (permalink) Old 11-15-2017, 12:27 PM
New to Overclock.net
 
Finrond's Avatar
 
Join Date: Jun 2010
Location: NH
Posts: 2,813
Rep: 55 (Unique: 42)
Quote:
Originally Posted by WhiteWulfe View Post

Interesting to see a cpu app come out for them, as they've been so gung ho about gpu for so long.

Here's hoping the issues are sorted out shortly, maybe an Android version is added in (or at least Linux on ARM), and it offers a semblance of decent credit after a while... Last one is mainly due to the fact that cpu guys would hope for payouts at least somewhat similar to mid range gpus after a while.

There are probably some projects they want to run that the code doesn't run or doesn't run well on GPUs.



Finrond is offline  
post #6 of 13 (permalink) Old 11-15-2017, 01:57 PM - Thread Starter
New to Overclock.net
 
mmonnin's Avatar
 
Join Date: Nov 2012
Posts: 5,826
Rep: 282 (Unique: 135)
Highly parallel data works best on GPUs with all of their compute units. A serial data crunch works better on single threads/CPUs.


mmonnin is offline  
post #7 of 13 (permalink) Old 02-20-2018, 09:49 AM - Thread Starter
New to Overclock.net
 
mmonnin's Avatar
 
Join Date: Nov 2012
Posts: 5,826
Rep: 282 (Unique: 135)
The admin setup some tasks to run in a Win10 Windows Subsystem Linux environment. So Win10 only plus the below steps need to be done for it to work. I haven't tried it yet but I assume it has the same issues as the Linux version plus the Win10 overhead.

Quote:
Dears,

have a test QC app for Windows 10. QC relies on the PSI4 software which does not have a Windows version. Therefore, we'll rely on WSL (Windows Subsystem Linux - a nice lightweight Linux-like environment to run native apps inside Windows), provided by Microsoft in the recent version of Windows 10.

Unfortunately I don't think there is a way to prevent the distribution to non-W10 and non-WSL hosts.

Therefore, to run QC tasks, the first time only you will have to prepare the environment as follows...
  1. * Enable WSL. The procedure unfortunately varied over time, the most current being here
    * Install the Ubuntu distribution via the App store (it is free of course).
    * Launch the newly-installed Ubuntu command line via its icon.
    It will request a password for a new user being created. Provide one.
    * Now you have a working Ubuntu environment. As for the native ones, manual installation of the gcc package is required. So, in the Ubuntu bash prompt, execute the following commands (the prompt reads like "(your_chosen_user)@MACHINENAMEath")

    Code:
      sudo apt update
      sudo apt install gcc

(Of course, if you already have WSL installed, you will just need step 4.)

Technical details: In addition to the normal Boinc project and slot directories, the app will use space in the /tmp/gpugrid_miniconda directory inside your WSL installation (not directly accessible from Windows). Unlike the Linux app, the space is not automatically cleaned up when you uninstall BOINC or reset the project. To clear it, either uninstall Ubuntu, or remove it from the Ubuntu prompt.


mmonnin is offline  
post #8 of 13 (permalink) Old 02-21-2018, 12:13 PM
Retired Staff
 
Tex1954's Avatar
 
Join Date: Feb 2011
Location: In a house older than me...
Posts: 4,462
Rep: 100 (Unique: 66)
First few were getting errors, then I did the sudo ln -sf /bin/readlink /usr/bin/readlink and now they seem to be running...

One problem, instead of running one 12C WU, it runs 3 WU using 4C each... weird...



Tex1954 is offline  
post #9 of 13 (permalink) Old 02-21-2018, 12:34 PM - Thread Starter
New to Overclock.net
 
mmonnin's Avatar
 
Join Date: Nov 2012
Posts: 5,826
Rep: 282 (Unique: 135)
Quote: Originally Posted by Tex1954 View Post
First few were getting errors, then I did the sudo ln -sf /bin/readlink /usr/bin/readlink and now they seem to be running...

One problem, instead of running one 12C WU, it runs 3 WU using 4C each... weird...

The native Linux app is now limited to 4c per task so 3 tasks is now normal for 12 threads.


mmonnin is offline  
post #10 of 13 (permalink) Old 02-22-2018, 08:19 AM
Retired Staff
 
Tex1954's Avatar
 
Join Date: Feb 2011
Location: In a house older than me...
Posts: 4,462
Rep: 100 (Unique: 66)
Quote: Originally Posted by mmonnin View Post
The native Linux app is now limited to 4c per task so 3 tasks is now normal for 12 threads.
I saw that later in the forum posts...

Hope they up it to 8 or unlimited in the future....



Tex1954 is offline  
Reply

Quick Reply
Message:
Options

Register Now

In order to be able to post messages on the Overclock.net - An Overclocking Community forums, you must first register.
Please enter your desired user name, your email address and other required details in the form below.
User Name:
If you do not want to register, fill this field only and the name will be used as user name for your post.
Password
Please enter a password for your user account. Note that passwords are case-sensitive.
Password:
Confirm Password:
Email Address
Please enter a valid email address for yourself.
Email Address:

Log-in



Currently Active Users Viewing This Thread: 1 (0 members and 1 guests)
 
Thread Tools
Show Printable Version Show Printable Version
Email this Page Email this Page


Forum Jump: 

Posting Rules  
You may post new threads
You may post replies
You may not post attachments
You may not edit your posts

BB code is On
Smilies are On
[IMG] code is On
HTML code is Off
Trackbacks are Off
Pingbacks are Off
Refbacks are Off