Firefly and PC GAMESS-related discussion club

 
Learn how to ask questions correctly  
 
 

 

Gena
alchemicylide@gmail.com

Thank you so much for your help!

Best regards,
Gena


On Wed Dec 21 '11 2:01am, Alex Granovsky wrote
----------------------------------------------
>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,
>>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.