CCL:G: Strange g09 error message

[James Buchwald <buchwj-x-rpi.edu>]

 Sent to CCL by: James Buchwald [buchwj * rpi.edu]
 Igors and Prof. Lemos,
I think your suspicion is correct here - the target machine is
 equipped
 with amd64 CPUs, and I'll bet the Gaussian binary uses a SIMD
 instruction set for later Intel models.  According to the Gaussian
 website (http://www.gaussian.com/g_prod/g09_plat.pdf), rev E01 has
 three
 versions for x86-64 CPUs - an AVX-enabled version, an SSE4.2-enabled
 version, and a "legacy" version for older x86-64 processors.
Both AVX and SSE4.2 first appeared in AMD processors with the
 Bulldozer
 microarchitecture, which first appeared on the market in late 2011.  So
 if the CPUs are older than that, anything but the "legacy"
 binary will
 crash with an illegal opcode error.
 Best,
 James Buchwald
 On 11/16/2016 08:49 AM, Igors Mihailovs igorsm__cfi.lu.lv wrote:
>  Sent to CCL by: Igors Mihailovs [igorsm**cfi.lu.lv]
> Dear Prof. Lemos, I have also experienced this. I am not sure, but
>  probably the Gaussian binaries are incompatible with Your CPU model?
>  I.e., the CPU does not understand commands sent by Gaussian. It was a
>  pity for me some time ago, knowing in addition that Windows version of
>  Gaussian worked on the same PC well for years, but after installing
>  Debian 8 Gaussian crashes with this error. My calculation was singlet
>  state molecule geometry optimization, by the way. With best regards,
>  Igors Mihailovs PhD student, Laboratory of Organic Materials ISSP UL
>  On 10/11/16 14:24, Eduardo Lemos de sa edulsa|,|ufpr.br wrote:
> >  Sent to CCL by: Eduardo Lemos de sa [edulsa-x-ufpr.br]
> >  Dear CCLers
> > I am faced with a strange behaviour with g09 (revisions C01 and
> >  D01)running in a Debian8, amd64 cpus, with 12 cores and 64 GB ram.
> >  My input is:
> >  %nprocshared=4
> >  %mem=200MW
> >  %chk=b3lyp-mult-optiz-davi.chk
> >  #p b3lyp/lanl2dz freq pop=full gfprint gfinput iop(6/7=3)
> >  Geometria parcial com .cif from Davi-UFSM
> >  0  5
> >    c
> >    c   1 cc2
> >    c    2 cc3         1 ccc3
> >    c    3 cc4         2 ccc4          1 dih4
> >    c    4 cc5         3 ccc5          2 dih5
> >    c    5 cc6         4 ccc6          3 dih6
> >    c    2 cc7         3 ccc7          4 dih7
> >    n    7 nc8         2 ncc8          3 dih8
> >    c    8 cn9         7 cnc9          2 dih9
> >    c    9 cc10        8 ccn10         7 dih10
> >    o   10 oc11        9 occ11         8 dih11
> >  fe    8 fen12       9 fenc12       10 dih12
> >  cl   12 clfe13      8 clfen13       9 dih13
> >   c    9 cc14        8 ccn14        12 dih14 and others 49 (carbon
> >  and hydrogen) atoms more
> >  This calculation stops (before  executing l501) with this tail:
> >    Precomputing XC quadrature grid using
> >   IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=
> >  0 AccXCQ= 0.00D+00.
> >    NRdTot=    4119 NPtTot=      529522 NUsed=      559187 NTot=
> >  559219
> >    NSgBfM=   386   387   387   387   388 NAtAll=    63    63.
> >   Leave Link  302 at Thu Nov 10 09:58:07 2016, MaxMem= 209715200
> >  cpu:      18.6
> >    (Enter /usr/local/gaussian/g09/l303.exe)
> >    DipDrv:  MaxL=1.
> >   Leave Link  303 at Thu Nov 10 09:58:07 2016, MaxMem= 209715200
> >  cpu:       0.9
> >    (Enter /usr/local/gaussian/g09/l401.exe)
> >    Harris functional with IExCor=  402 diagonalized for initial guess.
> >   ExpMin= 2.20D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3
> >  IRadAn=         5 AccDes= 0.00D+00
> >    HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1
> >    ScaDFX=  1.000000  1.000000  1.000000  1.000000
> >   FoFCou: FMM=F IPFlag=           0 FMFlag=      100000
> >  FMFlg1=        2001
> >            NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
> >           Omega=  0.000000  0.000000  1.000000  0.000000 0.000000
> >  ICntrl=     500 IOpCl=  0
> >            NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1
> >  NMtDS0=    0 NMtDT0=    0
> >            I1Cent=           4 NGrid=           0.
> >    Petite list used in FoFCou.
> >  On screen, I only got:
> >  Error: illegal instruction, illegal opcode
> >      rax 0000000000000029, rbx 00002b20a9159de0, rcx 0000000000000005
> >      rdx 0000000000000008, rsp 00007ffe00935d00, rbp 00007ffe00935de0
> >      rsi 00002b20a9292668, rdi 00002b20a92972f8, r8 00002b20a92972f8
> >      r9  0000000000000008, r10 0000000000000008, r11 ffffffffffffffff
> >      r12 00002b20a9185ec8, r13 00002b20a9185d38, r14 00002b20a9292668
> >      r15 0000000000000000
> >     --- traceback not available
> >  Aborted
> > The same calculation finished without problems if a used a g09 (rev.
> >  A1).
> > After, if I try to run the same input for a small molecular (SO2, as
> >  example), I do not have problems.
> > I played with memmory trying to increase to 1200 MW, and the same bad
> >  result happened.
> >  Please, could you give some hint about how to solve this problem?
> >  Thank you in advance
> >  Best regards
> >  Eduardo
> >  Eduardo Lemos de Sa
> >  Associated Professor Level 4
> >  Dep. Quimica da Universidade Federal do Paraná
> >  fone: +55(41)3361-3300
> > fax:   +55(41)3361-3186http://www.ccl.net/chemistry/sub_unsub.shtmlConferences:
> >  
>  http://server.ccl.net/chemistry/announcements/conferences/>;
 --
 James R. Buchwald
 Doctoral Candidate, Dinolfo Laboratory
 Dept. of Chemistry and Chemical Biology
 Rensselaer Polytechnic Institute
 http://www.rpi.edu/~buchwj