From owner-chemistry@ccl.net Thu Nov 10 07:26:00 2016 From: "Eduardo Lemos de sa edulsa|,|ufpr.br" To: CCL Subject: CCL:G: Strange g09 error message Message-Id: <-52487-161110072434-18292-7tPaTHvzAxbP4k68HrMoDA^_^server.ccl.net> X-Original-From: Eduardo Lemos de sa Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Thu, 10 Nov 2016 10:24:24 -0200 (BRST) MIME-Version: 1.0 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