Firefly and PC GAMESS-related discussion club

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Alex Granovsky
gran@classic.chem.msu.su

you are using wrong command line syntax.
Firefly requires use of fully qualified filenames
in the command line. Moreover, if you are using the
old-style command line syntax passing directories
list at the end of command line, you should specify
exactly one directory per each process, and all these
directories MUST exist prior to Firefly's run.

So, please check the documentation on command line options.

One addition comment concerning your run.
If you are going to run 16 Firefly instances
on all 16 logical cores of your dual-cpu/eight-core
system, add the following line to your input:

 $smp httfix=.f. smppar=.t. $end      

Without this line, FF will affinitize (bind to cores)
itself in such a way so that only half of all logical
cores will be in use; and thus, you'll effectively run
16 processes using only 8 logical cores.

Regards,
Alex Granovsky



On Sun Jun 20 '10 8:41pm, Miro Moman wrote
------------------------------------------
>More info:

>If I run:

>mpiexec -np 16 /home/mirix/Downloads/firefly/firefly_71g_linux_mpich2_p4/firefly -i complex.inp -o output.out /disk/scratch/pcgamess /tmp/pcgamess

>The program does not run and I obtain:

> FATAL ERROR INITIALIZING FIREFLY! CHECK YOUR COMMAND LINE OPTIONS!

> ON MASTER NODE, ERROR CODE IS : 0x00000004
>    Unable to create output file

>If I remove the "-o output.out" option, the program runs, but the end of the output file reads:

>    2000000 WORDS OF MEMORY AVAILABLE

> Warning: running without fastdiag runtime extension!

> Warning: HTT is enabled, bitmask of physically unique cores is 0x0000FF00

> SMT aware parts of program will use              2 threads.

> Creating thread pool to serve up to            128 threads.

> Activating Call64 option.

> Using 64-bit DGEMM by default.
> **** ERROR, NO $DATA GROUP WAS FOUND

> CPU        TIME:   STEP =      0.90 ,  TOTAL =        1.3 SECONDS (    0.0 MIN)
> WALL CLOCK TIME:   STEP =      0.89 ,  TOTAL =        0.9 SECONDS (    0.0 MIN)
> CPU UTILIZATION:   STEP =    100.74%,  TOTAL =     145.51%

>           0 WORDS OF    DYNAMIC MEMORY USED
> EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 19:34:26 LT  20-JUN-2010
>
>
>
>
>
>On Sun Jun 20 '10 8:04pm, Miro Moman wrote
>------------------------------------------
>>Hello,

>>I am trying to run the MPICH2-Linux version of Firefly (firefly_71g_linux_mpich2_p4) in a local machine with two quad-core Nehalem processors. I have started the mpd daemon as per the MPICH website instructions.

>>This is the command line I am using:

>>/home/mirix/Downloads/firefly/firefly_71g_linux_mpich2_p4/firefly -i complex.inp -o output.out /disk/scratch/pcgamess /tmp/pcgamess -p4pg /home/mirix/Downloads/firefly/combo/procgrp

>>The input file is the example from Combo (optimization of the final complex).

>>As for the procgrp file I have tried:

>>local 7 and aeolus 7 /home/mirix/Downloads/firefly/firefly_71g_linux_mpich2_p4/firefly

>>Firefly correctly detects 8 cores and 16 threads but it only uses one processor.

>>Best regards,

>>Miro

[ This message was edited on Sun Jun 20 '10 at 10:39pm by the author ]