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Alex Granovsky
gran@classic.chem.msu.su

what was the version of Firefly you was trying to run?
It seems to me it was linked with plain MPICH1, was it?
If you have openmpi, mpich2 and mpich-3.0.4 (i.e., mpich3)
you need to use version of Firefly linked with opmempi
or mpich2 correspondingly (at moment, mpich3 is not
supported). Alternatively you can use MPICH1 linked version
but you need to run it using procgrp file rather than mpirun.

Kind regards,
Alex Granovsky


On Thu Feb 20 '14 11:00am, Siddheshwar Chopra wrote
---------------------------------------------------
>Dear Sir,
>I am already using httfix option in the i/p file. I have openmpi, mpich2 and mpich-3.0.4 installed on my system. Any help would be welcome.

>Regards,
>
>
>On Thu Feb 20 '14 0:13am, Alex Granovsky wrote
>----------------------------------------------
>>Dear Siddheshwar,

>>I'm sorry for the delayed answer.

>>First, what is the MPI implementation that is installed onto your
>>computer (i.e. the MPI implementation you are using) and  what is
>>the MPI implementation the version of Firefly you are using was
>>linked with? It seems there can be MPI implementations mismatch
>>and this is why I'm asking about this. I.e. you may be trying to
>>run mpich-1 version using mpirun of MPICH2 etc...

>>Second, Intel's i3 processor has only 2 physical cores.
>>The addition two cores are due to hyper-threading. Normally,
>>Firefly uses only one process per physical core. This means
>>you should run it passing "-np 2" arguments to mpirun.
>>If you want to use all four logical cores it is still possible,
>>however you need to specify:

>>

  
 $smp httfix(1)=.f. $end

>>in the input file, then run Firefly using mpirun -np 4

>>Kind regards,
>>Alex Granovsky
>>
>>
>>
>>On Sat Feb 15 '14 10:47am, Siddheshwar Chopra wrote
>>---------------------------------------------------
>>>Dear Sir,
>>>I am running calculations on Linux mint-15, with i3 processor-2.2 GHz, 2GB RAM. I am running Firefly-8.0.1 as follows:
>>>mpirun -np 4 firefly801 -i /home/sid/Desktop/Fire/1.inp -o /home/sid/Desktop/Fire/1.log

>>>But I get the following error message and the system monitor also shows that ONLY 2 processors are being used.
>>>
>>>
>>>                           Running on host matrix                           Running on host matrix
>>>
>>>
>>> FATAL ERROR INITIALIZING FIREFLY! CHECK YOUR COMMAND LINE OPTIONS!
>>>x
>>>
>>>
>>> FATAL ERROR INITIALIZING FIREFLY! CHECK YOUR COMMAND LINE OPTIONS!
>>>
>>>
>>> ON MASTER NODE, ERROR CODE IS : 0x00010004 ON MASTER NODE, ERROR CODE IS : 0x00010004
>>>    Unable to create output file
>>>    Output file already exists!
>>>
>>>
>>>    Unable to create output file
>>>    Output file already exists!

>>>                           Running on host matrix
>>>
>>>
>>> FATAL ERROR INITIALIZING FIREFLY! CHECK YOUR COMMAND LINE OPTIONS!

>>> ON MASTER NODE, ERROR CODE IS : 0x00010004
>>>    Unable to create output file
>>>    Output file already exists!

>>>Please tell me what has to be done so that Firefly uses 4 processors/threads?
>>>
>>>
>>>Regards,