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Gena
alchemicylide@gmail.com

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 82 kb attachment [ merocyanine_PCM_RHF.tar.gz ]