PC GAMESS/Firefly-related discussion club

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Valentin Monev
vmonev@orgchm.bas.bg

scf seems to converge, but I obtain wildly fluctuating mp2 gradients, on two core i7 machines running Windows Vista 64 and Windows 7 64 (each pc has cpu 920, two 1TB hard disks and 6 GB RAM). I cannot understand what causes these irreproducible results - see attached input and output files. Because the system calculated is somewhat large, I am using almost all (logical) processors in parallel using dynamic load balancing - seven out of eight possible (see attached batch file). Hyperthreading is enabled in the bios, but is effectively neutralized for firefly by $smp httfix=.f. httpar=.t. smppar=.t. $end. The cpu load is 89 % during scf and some parts of mp2, if I use -np 8 in the batch file, cpu load rises to 100% but I want to leave some cpu idle, to be able to use the pc for interactive work. The workload is balanced between the 8 logical processors, as shown by task manager - only one processor is somewhat less loaded. Dynamic load balancing seems much more effective than trying to use mklnp=2 in $system.


I tried to reproduce an mp2 calculation http://classic.chem.msu.su/gran/gamess/mp2grd.input.zip - see attached input and output files.

Any suggestions?

P.S. scf convergence seems flaky, but I couldn't find instructions on how to follow the suggestion in the output: YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST - any hints?

P.P.S. Is it sufficient to put pcgp2p.dll, fastdiag.dll, mpich_smp.dll and mpibind.dll in the folder containing the firefly.exe, and a path command that contains this folder? Should p4stuff.dll be in this folder?

P.P.P.S. Overclock: Turbo boost enabled; Gigabyte GA-EX58-UD4 mainboard bios setting CPU Intelligent Accelerator 2 set to Racing, i.e. 3.2Ghz (original 2.6) and 154 Mhz (original 133) under load; Performance enhance setting set to Standard (original Turbo); all voltages set to Normal (original Auto).

Help!

This message contains the 13370 kb attachment [ vm_1.rar ] input, output, batch files under windows vista and seven

[ This message was edited on Wed Jun 3 '09 at 1:51pm by the author ]