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CASSCF with ECP signal 11 problem

Solntsev Pasha
solntsev@univ.kiev.ua


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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