Running NWchem on CentOs
Just Got Here
1:45:22 PM PST - Wed, Feb 16th 2011
I did install nwchem on cent os 5.x. It extracted all of the folders and the configuration seems to be correct. I have followed the instructions and can't get it to run.

I did install this on a cluster in a shared folder.

Any help would be appreciated.

Thanks,

Eric

  • Guest -
9:59:11 AM PST - Mon, Feb 21st 2011
Eric,

I gather it compiled correctly but does not run.

1. What is the hardware (# of procs, network)
2. What compilers
3. How did you configure the NWChem compilation (environment variables, etc.)

Bert

Quote:Ekauf Feb 16th 8:45 pm
I did install nwchem on cent os 5.x. It extracted all of the folders and the configuration seems to be correct. I have followed the instructions and can't get it to run.

I did install this on a cluster in a shared folder.

Any help would be appreciated.

Thanks,

Eric

Just Got Here
4:25:53 AM PST - Fri, Feb 25th 2011
Hi,
I am new to this so this may be a basic question.
Our College just obtained a new HPC machine for several users. It is a box with has 4 CPUs and with 12 cores each CPU. My question is: in compiling the NWChem v6, should I use an MPI just to access all the cores? What about to run on 12 cores only?

Thanks,

Ed

Forum Vet
12:00:59 PM PST - Wed, Mar 2nd 2011
Are all the CPUs on one board or are they connected through some network?

Bert


Quote:Eignacio Feb 25th 11:25 am
Hi,
I am new to this so this may be a basic question.
Our College just obtained a new HPC machine for several users. It is a box with has 4 CPUs and with 12 cores each CPU. My question is: in compiling the NWChem v6, should I use an MPI just to access all the cores? What about to run on 12 cores only?

Thanks,

Ed

  • Guest -
7:34:43 AM PST - Tue, Mar 8th 2011
Hi Bert,

All The CPU's are in one board, an HP Proliant DL 500 Server.
It has 12 cores per CPU with a total of 48 cores.

Any ideas on compiling to access all the 12 cores in one CPU or all the 48 cores
is very much appreciated.


Thanks

Ed

Forum Vet
12:16:32 PM PDT - Fri, Apr 1st 2011
What is the interconnect between the 4 nodes? You can compile with MPI following the INSTALL file.

If you want to run it on a single node, compile without MPI and use the "parallel.x" command to run.

Bert


Quote: Mar 8th 2:34 pm
Hi Bert,

All The CPU's are in one board, an HP Proliant DL 500 Server.
It has 12 cores per CPU with a total of 48 cores.

Any ideas on compiling to access all the 12 cores in one CPU or all the 48 cores
is very much appreciated.


Thanks

Ed


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