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Running parallel GAMESS jobs Log Out | Topics | Search
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Anthony Lorelli
Posted on Thursday, November 08, 2001 - 3:47 pm:   

I would like to use WebMO to run parallel GAMESS jobs on a small cluster the chemistry dept. here has built (something akin to typing

rungms input 01 4

at the command line). Is there any way of adding this support to the free distribution of WebMO? Is this functionality included in the for-pay version?
schmidt
Posted on Friday, November 09, 2001 - 5:12 pm:   

The following solution should allow you to use GAMESS with your cluster and WebMO (even on the free version). However, I cannot promise that the WebMO job control features (ie killing jobs) will work or that the CPU time reported in the job manager will be correct.

Open the run_gamess.cgi script from your <cgi_base> directory. Search for the line:

exec("$gamessGMSPATH/$gamessDdikick $input_file $gamessGMSPATH $gamessGMSPATH/$gamessBinary $systemScratch/webmo 1 $host");

The last two arguments specify the number of compute nodes to use, and the hostnames of those nodes. Simply change 1 to the number of nodes in your cluster, and append the other hostnames after the variable $host (which is the server running WebMO).

Unfortunately, I don't have a cluster to test this with. However, it is straight-forward enough that I don't think you will have any problems. For the ddikick.x syntax, see the rungms script distributed with GAMESS.
Jeffrey Miller
Posted on Thursday, September 26, 2002 - 5:46 pm:   

I've changed the numbers and added in the host names as stated above, but when any job is submitted I get the following output below. (I've tried multiple styles and an input file that is known to work on multiple nodes but I'm getting the same output.) Based on the output, it looks like for some reason there is a path problem at the start, but later the path problem doesn't appear to exist any more. Suggestions? This is all the output that I am getting from the runs.

-jeffrey

/usr/local/gamess//usr/local/gamess/gamess.00.x: Command not found.
ddikick: Trapped SIGCHLD: Unexpected termination of a child process.
child process 0: interrupted by parent
ectory on each host will be /scr/webmo
Running /usr/local/gamess/gamess.00.x on head.cluster3.cbnet as compute process 0
Running /usr/local/gamess/gamess.00.x on node102.cluster3.cbnet as compute process 1
schmidt
Posted on Friday, September 27, 2002 - 9:18 am:   

In order to find the command syntax for ddikick.x, I simply examined the rungms script. It actually looks as if there is a small mistake in the syntax of my exec statement (or the syntax changed slightly in a recent version of GAMESS). However, this eventidently only causes problems with parallel jobs.

Here are the changes that need to be made in run_gamess.cgi. The correct exec statment is,

exec("$gamessGMSPATH/$gamessDdikick $input_file $gamessGMSPATH $gamessBinary $systemScratch/webmo 1 $host");

It is also then necessary to add the statement:

$ENV{'PATH'} = $ENV{'PATH'}.":".$gamessGMSPATH;

immediately after the other similar statements.
Gary Washington
Unregistered guest
Posted on Friday, October 09, 2009 - 1:18 pm:   

I am running webmo 9.1e and pcgamess runs fine in parallel, mopac2009 runs fine and nwchem on single cpu. The problem I have is with gamess, the latest release which runs fine in parallel outside of webmo but stops immediately after starting a parallel job with the following message:
Distributed Data Interface kickoff program.
Initiating 4 compute processes on 2 nodes to run the following command:
/usr/local/gamess/gamess.00.x /home/webmo/webmo/matrix/169/input

ddikick.x: execvp failed in Kickoff_Remote.
Possible remedies include:
1. rsh may not be on your path, insert
setenv DDI_RSH /usr/bin/rsh
2. check .rhost authentication file
3. if rsh is not allowed on your system, insert
setenv DDI_RSH /full/path/to/ssh
4. check path leading to ddikick.x,
and remote access to ddikick.x on all nodes.
Error: execvp(,args) failed (ENOENT).
Error: execvp(,args) failed (EFAULT).
Error: execvp(,args) failed (ENOTDIR).
Error: execvp(,args) failed (ENOEXEC).
Error: execvp(,args) failed (ETXTBSY).
Error: execvp(,args) failed (ENAMETOOLONG).
Error: execvp(,args) failed (errno=unknown).
DDI Process 1: trapped a termination signal (SIGTERM).
ddikick.x: Termination signal (SIGTERM) received.
DDI Process 0: trapped a termination signal (SIGTERM).
ddikick.x: Sending kill signal to DDI processes.
ddikick.x: Execution terminated due to error(s).

I am using pbs. Notice the remote ddikick problem. Do you have any suggestion on how to solve this problem?


Thanks

Gary
JR Schmidt
Moderator
Username: Schmidt

Post Number: 118
Registered: 11-2006
Posted on Friday, October 09, 2009 - 1:31 pm:   

This is a known issue, fixed in the development version. The resolution is straightforward; in run_gamess.cgi, change the line:

$ENV{'DDI_RSH'}=$serverShell;
to
$ENV{'DDI_RSH'}="/usr/bin/ssh";

(or the correct path to rsh/ssh on your system). A more general solution will be implemented in WebMO 10.0.
iresh
Unregistered guest
Posted on Wednesday, December 24, 2014 - 4:15 am:   

how to increase ddi memory allocation for gamess compilations...? to the following error in gamess
ddikick.x: application process 0 quit unexpectedly.
ddikick.x: Fatal error detected.
The error is most likely to be in the application, so check for
input errors, disk space, memory needs, application bugs, etc.
ddikick.x will now clean up all processes, and exit...
ddikick.x: Sending kill signal to DDI processes.
ddikick.x: Execution terminated due to error(s).

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