CCL:G: Strange g09 error message



 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)3361-3186