PC GAMESS/Firefly-related discussion club

Learn how to ask questions correctly

Alex Granovsky
gran@classic.chem.msu.su

just a couple of notes/questions in addition to this excellent checklist...

1. If you have only one physical HDD it is way better better to use direct calculations.

2. What exactly happens when you start more than four processes
in parallel? Normally, there should not be any problems with this.
Could you please provide more information?

regards,
Alex Granovsky


On Wed Nov 25 '09 10:41pm, Slawomir Janicki wrote
-------------------------------------------------
>Hi Paride,

>The things to check would be:
>- amount of physical memory, should be larger than requested by all Firefly processes by about 300-500 MB;
>- number of physical hard drives: should be one per core, can be more if you have SDDs;
>- settings in the $SMP group;
>- settings in $p2p group;
>- the Event log - look for errors, especially in the System log;

>If everything fails, check if you have the latest versions of BIOS and disc controller driver.

>Slawomir

>On Tue Nov 24 '09 5:22pm, Paride Papadia wrote
>----------------------------------------------
>>Dear all,
>>I have launched PC GAMESS DFT calculations on a Dual Xenon Quad Core HP Workstation, running Win XP Pro x64 and using the mpibind.nt-mpich-smp.dll for multiprocessor management (P4 optimized version).
>>I have two distinct problems:
>>1) I am unable to use more than 4 cores (with the -np 4 command line switch). Everry -np >4 chrashes PC GAMESS after loading ECPs.
>>Here is the CPU ID from the output file:
>>----------------------------------------------------------------------
>> Intel Core2/ Win32  PC GAMESS version running under Windows NT
>> Running on Intel CPU:  Brand ID  0, Family  6, Model  23, Stepping 10
>> CPU Brand String    :  Intel(R) Xeon(R) CPU           E5405  @ 2.00GHz
>> CPU Features        :  CMOV, MMX, SSE, SSE2, SSE3, SSSE3, SSE4.1, MWAIT, EM64T
>> Data cache size     :  L1 32 KB, L2 6144 KB, L3     0 KB
>> max    # of   cores/package :   4
>> max    # of threads/package :   4
>> max     cache sharing level :   2
>> Operating System successfully passed SSE support test.
>>
>>
>> PARALLEL VERSION (UNIFIED) RUNNING WITH   4 NODES    
>>----------------------------------------------------------------------
>>2) The CPU load is extremely low, after the first  2 ELECTRON INTEGRALS calculation, the load goes to about 2% for each core. The calculations are accordingly slow.

>>Am I using the wrong DLL for mpi bindings, or is there something I am missing from the documentation?
>>The same calculation, launched on Win Xp 32 on an old single processor Dual core P4, with the same mpi binding, is using 100% of one of the cores.
>>Thank you very much in advance,
>>Paride Papadia