PC GAMESS/Firefly-related discussion club

Learn how to ask questions correctly

Alex Granovsky
gran@classic.chem.msu.su

you MUST assign different working directories to different processes,
see some recent posts to this forum and documentation.



On Wed Dec 10 '08 7:02am, Boris Petrov wrote
--------------------------------------------
>I am trying to set up Firefly to run on all four processors of my AMD quad core computer. I put the mpibind.nt-mpich-smp file in the main directory as instructed and renamed it mpibind.dll

>Using batmaker, I made this file and modified it with the -np 4 command:

>C:
>cd C:\GAMESS\
>del oldpunch.dat
>rename punch oldpunch.dat
>SET INPUT=C:\Users\William\Desktop\InputOutput\ethylene.inp
>pcgamess.exe -f -np 4 >C:\Users\William\Desktop\InputOutput\ethylene.out

>When I run this, Firefly starts, and finishes, but the output file does not finish it stops here:

>          ----------------------
>          INTEGRAL INPUT OPTIONS
>          ----------------------
> NOPK  =       1 NORDER=       0 SCHWRZ=       T

> ATTENTION! AO INTEGRALS WILL BE PACKED.
> THRESHOLD FOR PACKING PKTHR =  0.10000000D-01

>Note that my computer recognizes the command to use all four processors, as the CPU Usage monitor I have shows all four processors at 100% (if I don't use the -np 4 command, the four processors do not fill on the monitor)

>Thanks,

>Boris