From owner-chemistry@ccl.net Wed Nov 16 08:53:01 2016 From: "Igors Mihailovs igorsm__cfi.lu.lv" To: CCL Subject: CCL:G: Strange g09 error message Message-Id: <-52494-161116084929-7452-YZoRLxUm2Sbl4h27X0VHig- -server.ccl.net> X-Original-From: Igors Mihailovs Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Wed, 16 Nov 2016 15:49:36 +0200 MIME-Version: 1.0 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 > > > From owner-chemistry@ccl.net Wed Nov 16 21:19:00 2016 From: "James Buchwald buchwj- -rpi.edu" To: CCL Subject: CCL:G: Strange g09 error message Message-Id: <-52495-161116210031-28789-oMGwKsedgn6NrU9gNhhnkA*server.ccl.net> X-Original-From: James Buchwald Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Wed, 16 Nov 2016 21:00:22 -0500 MIME-Version: 1.0 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