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Re^2: Firefly 8 beta (openmpi) crashes while performing PCM calculation

Gena
alchemicylide@gmail.com


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.

This message contains the 136 kb attachment
[ BASIS.LIB.tar.gz ]


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