From NWChem
Viewed 2245 times, With a total of 5 Posts
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Just Got Here
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| 1:45:22 PM PST - Wed, Feb 16th 2011 |
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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
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| 9:59:11 AM PST - Mon, Feb 21st 2011 |
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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 pmI 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 |
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Just Got Here
Threads 0
Posts 1
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| 4:25:53 AM PST - Fri, Feb 25th 2011 |
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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
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
Threads 4
Posts 597
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| 12:00:59 PM PST - Wed, Mar 2nd 2011 |
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Are all the CPUs on one board or are they connected through some network?
Bert
Quote:Eignacio Feb 25th 11:25 amHi,
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 |
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| 7:34:43 AM PST - Tue, Mar 8th 2011 |
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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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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
Threads 4
Posts 597
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| 12:16:32 PM PDT - Fri, Apr 1st 2011 |
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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 pmHi 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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