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Re^2: CASSCF with ECP signal 11 problem

Alex Granovsky
gran@classic.chem.msu.su


Dear Pasha,

we have just fixed this bug.
I'll update Firefly v. 8.0.0 RC binaries on our server in a couple of days.

All the best,
Alex


On Wed Aug 29 '12 1:47pm, Alex Granovsky wrote
----------------------------------------------
>Dear Pasha,

>Thanks for your bug report.
>We need the complete input and output files. Could you please send them to me privately?

>All the best,
>Alex
>
>
>On Mon Aug 27 '12 8:09pm, Solntsev Pasha wrote
>----------------------------------------------
>>Dear Alex.  

>>I found very strange behavior of FF8 and probably ff7. We have input file (see below) with ecp=read. If i start this file on a 32 windows machine i don't see any problem. Job works just fine. However, if i start the same input file on Linux (kernels 3.x and 2.6.x) i got signal 11 error. Only 64-bit linux were checked.

>>TID 5880 caught signal 11.

>>Dump of registers follows

>>eax :: 0xda094a84, edx :: 0x91b4efa2
>>ecx :: 0x00000009, ebx :: 0x00000001
>>esi :: 0xd9e27a80, edi :: 0x6e4b1061
>>ebp :: 0xfff8d628, esp :: 0xfff8d550
>>eip :: 0xf1955326, eflags :: 0x00010203

>>cs  :: 0x0023
>>ds  :: 0x002b
>>es  :: 0x002b
>>ss  :: 0x002b
>>fs  :: 0x00c7
>>gs  :: 0x0063

>>Stack backtrace

>>esp :: 0xfff8d628, ebp :: 0xfff8d7dc, eip :: 0x00000003
>>esp :: 0xfff8d7dc, ebp :: 0xfff8d8f4, eip :: 0xfcec1eba
>>esp :: 0xfff8d8f4, ebp :: 0xfff8d980, eip :: 0xfff8d9bc
>>esp :: 0xfff8d980, ebp :: 0xf3ecf050, eip :: 0x00000007

>>Aborting job...
>>
>>
>>On my laptop (Ubuntu 12.04LTS 3.2.0-30-generic #47-Ubuntu SMP) i also see the same error as i saw on cluster under older kernel. If i remove ecp=read keyword and adjust $drt group i can run program without any problem under different kernels. Actually, all jobs without ecp run smoothly without any problem. I tied remove $smp block, set call64=.f. , remove $p2p but no luck. Is it the bug in kernel that we discussed on this forum or it is bug(?) in ff. By the way, with ff7 i got signal 7 instead of 11. Is it something fixable?

>>Thank you.

>>Pavel.
>>
>>
>>
>>
>> $SYSTEM MWORDS=55
>>         fastf=.t.
>>         nojac=100  $END
>> $CONTRL wide=.t.
>>         inttyp=hondo
>>         icut=11
>>         itol=30
>>         d5=.t.
>>         exetyp=run
>>         maxit=200
>>         SCFTYP=mcscf
>>         ICHARG=-1  
>>         MULT=2
>>         ecp=read  $END
>>! exra speed
>> $trans mptran=2
>>        dirtrf=.t.
>>        aoints=dist
>>        altpar=.t.
>>        mode=112  $end
>> $smp call64=.t. $end
>> $p2p p2p=.t. dlb=.t. $end
>>! CASSCF(15,11) setup
>> $drt  group=c1 nmcc=38 ndoc=7 nalp=1 nval=4 fors=.t. $end  
>> $mcscf cistep=guga soscf=.t. maxit=300 ntrack=25 fors=.t.  $end
>> $GUGEM pack2=.t. dirci=.t. fastci=.t.   $end
>> $gugdia nstate=30 itermx=400   $end
>> $gugdm iroot=1  $end
>> $gugdm2
>> wstate(1)=1,1,1,1,1,1,1,1,1,1
>> wstate(11)=1,1,1,1,1,1,1,1,-0 $end
>>! end CASSCF
>> $guess guess=moread norb=370 $end
>> $SCF DIRSCF=.TRUE. FDIFF=.f. $END
>> $DATA
>>


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