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Alex Granovsky
gran@classic.chem.msu.su

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.