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Re^4: Firefly 8 beta (openmpi) crashes while performing PCM calculation

Alex Granovsky

Just in case, please find output file attached.

On Wed Dec 21 '11 1:29am, Alex Granovsky wrote
>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,
>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,


>>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,
>>>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 1486 kb attachment
[ merocyanine.rar ] Merocyanine, PCM bug fixed

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