PC GAMESS/Firefly-related discussion club

Learn how to ask questions correctly

Valentin Monev
vmonev@orgchm.bas.bg

I tried using C2 symmetry. After several optimization steps, I obtained different versions of the following error, depending on the starting geometry (see attached file):
MP2 TRANSFORMATION CANNOT ASSIGN A DEFINITE ORBITAL SYMMETRY TO MO  185
JOB ABORTS.  YOU MUST EITHER
 A) PROVIDE A SYMMETRY ADAPTED MO SET BY GUESS=MOREAD
 B) ENTER NOSYM=1 TO USE THESE SYMMETRY BROKEN MO-S,

Trying c2v symmetry (i.e. z values zero), equilibrium geometry was rapidly reached – only to prove, when tested with a hessian calculation, to have imaginary frequencies. I did obtain a non-symmetric optimized geometry http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C3c360e4ddT5P-7152-909-00.htm, but finding a way to utilize symmetry for the calculations, as well as obtaining a symmetric optimized geometry, preferably c2, would have been very satisfying… Any hints?



>Regards,
>Alex Granovsky



>On Wed Jun 3 '09 1:51pm, Valentin Monev wrote
>---------------------------------------------
>>Dear Professor Granovsky,
>>Dear colleagues,

>>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 uring scf and some parts of mp2, if I use -np 8 in the batch file, cpu load rises to 100ut 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 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 1062 kb attachment [ c2.rar ] output file illustrating c2 symmetry leading to error