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Re^3: Firefly 8 beta (openmpi) crashes while performing PCM calculation

Alex Granovsky
gran@classic.chem.msu.su


Dear Gena,

we have fixed the bug you reported. Actually it was the typo in the code :(
I'll provide you updated binaries this week.

All the best,
Alex







On Sat Dec 10 '11 7:44pm, Gena wrote
------------------------------------
>Dear Alex,

>I usually use def2-SVP basis set, here is my external basis set file. It also contains def2-SVPD basis set for several atoms on the top (I added them manually once).

>Best regards,

>Gena

>On Sat Dec 10 '11 6:34pm, Alex Granovsky wrote
>----------------------------------------------
>>Dear Gena,

>>thanks so much for your bug report. Could you please attach the external basis set file as well?

>>Kind regards,
>>Alex
>>
>>
>>On Sat Dec 10 '11 4:34am, Gena wrote
>>------------------------------------
>>>Dear Alex,

>>>I've noticed that I get a reproducible crash of Firefly while performing single point RHF calculations with PCM, I use these MOs for CASSCF and XMCQDPT then. I attach input and output file for merocyanine as an example, but I got the same crash after 'INTRODUCTION OF THE SOLVENT' step for other molecules too. I think that important thing is that for smaller molecules there were no problems in identical situation. I get reproducible crashes for rather big molecules (> ~600 basis functions).

>>>The openmpi message is:

>>>Stack backtrace

>>>esp :: 0xfff5019c, ebp :: 0x00000000, eip :: 0x00000000
>>>eax :: 0x00000000, edx :: 0x00000001
>>>ecx :: 0x00000007, ebx :: 0x00000035
>>>esi :: 0x00000cf4, edi :: 0xfff00fc8
>>>ebp :: 0xffefd3ec, esp :: 0xffefd270
>>>eip :: 0x0976ed24, eflags :: 0x00210206

>>>cs  :: 0x0023
>>>ds  :: 0x002b
>>>es  :: 0x002b
>>>ss  :: 0x002b
>>>fs  :: 0x00d7
>>>gs  :: 0x0063

>>>Stack backtrace

>>>esp :: 0xffefd3ec, ebp :: 0x00000000, eip :: 0x00000000

>>>Aborting job...

>>>Aborting job...

>>>Aborting job...

>>>Aborting job...

>>>Aborting job...

>>>Aborting job...
>>>--------------------------------------------------------------------------
>>>mpiexec has exited due to process rank 3 with PID 511 on
>>>node revolution4ever exiting without calling "finalize". This may
>>>have caused other processes in the application to be
>>>terminated by signals sent by mpiexec (as reported here).

>>>I tried to use other 1.4.5 and 1.4.4 versions of openmpi, but the result was the same. I could not execute Firefly with v. 1.5.4.


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