From owner-chemistry@ccl.net Thu Nov 10 02:26:00 2016 From: "Haya Kornweitz hayak{}ariel.ac.il" To: CCL Subject: CCL: SMD with GD3Bj Message-Id: <-52486-161110022305-29219-fMV1NfEcrooZpTS2KJuM4g*o*server.ccl.net> X-Original-From: "Haya Kornweitz" Date: Thu, 10 Nov 2016 02:23:03 -0500 Sent to CCL by: "Haya Kornweitz" [hayak-x-ariel.ac.il] Dear all I use DFT to perform gas phase optimization adding GD3BJ dispersion and than I perform a single point calculation using SCRF=SMD, should I add in the SMD calculation "EmpiricalDispersion=GD3BJ" or is it enough to use GD3BJ in the optimization and not in the solvation (SMD calculation). Haya 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 ParanĂ¡ fone: +55(41)3361-3300 fax: +55(41)3361-3186 From owner-chemistry@ccl.net Thu Nov 10 08:01:01 2016 From: "=?gb18030?B?ztKxvsrHuPbN3s3e?= 979170845^qq.com" To: CCL Subject: CCL: =?gb18030?B?u9i4tKO6Q0NMOiBTTUQgd2l0aCBHRDNCag==?= Message-Id: <-52488-161110043011-7288-PQFb5la+pQw498Z44gXhmg=server.ccl.net> X-Original-From: "=?gb18030?B?ztKxvsrHuPbN3s3e?=" <979170845|,|qq.com> Content-Transfer-Encoding: 8Bit Content-Type: multipart/alternative; boundary="----=_NextPart_58243DF2_0C085EF8_1751F86B" Date: Thu, 10 Nov 2016 17:29:22 +0800 Mime-Version: 1.0 Sent to CCL by: "=?gb18030?B?ztKxvsrHuPbN3s3e?=" [979170845(!)qq.com] This is a multi-part message in MIME format. ------=_NextPart_58243DF2_0C085EF8_1751F86B Content-Type: text/plain; charset="gb18030" Content-Transfer-Encoding: base64 RGVhciBIYXlhDQoNCg0KVGhlIERGVC1EMyBtZXRob2QgaXMgc3VwcG9zZWQgdG8gYmUgdXNl ZCBpZiB0aGUgbG9uZG9uIGZvcmNlIGlzIHByZWRvbWluYW50IGluIHlvdXIgc3lzdGVtcywg 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boundary="----=_NextPart_582446C4_0BBF59C8_739F10F6" Date: Thu, 10 Nov 2016 18:07:00 +0800 Mime-Version: 1.0 Sent to CCL by: "=?gb18030?B?ztKxvsrHuPbN3s3e?=" [979170845.*.qq.com] This is a multi-part message in MIME format. ------=_NextPart_582446C4_0BBF59C8_739F10F6 Content-Type: text/plain; charset="gb18030" Content-Transfer-Encoding: base64 RGVhciBWYWxlbnRpbjoNCg0KDQpBcyBteSBleHBlcmllbmNlLCB0aGUgZnJvemVuLWNvcmUg YXBwcm94aW1hdGlvbiBpcyBhbiBlZmZlY3RpdmUgYW5kIHJhcGlkIHdheSBpbiBwb3N0LUhG IGNhbGN1bGF0aW9uIHRvIHNhdmUgdGltZSwgd2hpY2ggaXMgIGFwcGxpZWQgaW4gdGhlIFRE REZUIGNhbGN1bGF0aW9ucy4gVGhlIHByaW5jaXBsZSBvZiBmcm96ZW4tY29yZSBhcHByb3hp bWF0aW9uIGlzIHRoYXQgdG8gaWdub3JlIHRoZSBpbm5lciBlbGVjdHJvbnMgZm9yIGdlbmVy YXRpbmcgU2xhdGVyIGRldGVybWluYW50LiBJZiB0aGUgZGlzdGluY3Rpb24gaXMgdGlueSBi ZXR3ZWVuIGlubmVyIGFuZCBvdXRlciBtb2xlY3VsYXIgb3JiaXRhbHMsIHRoZSBhcHByb3hp bWF0aW9uIGlzIGludmFsaWQuIFNvLCB0aGUgd2F5IHlvdSBjYW4gZGVhbCB3aXRoIGlzIGFk 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X-Original-From: "Abrash, Samuel" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-7" Date: Thu, 10 Nov 2016 15:48:07 +0000 MIME-Version: 1.0 Sent to CCL by: "Abrash, Samuel" [sabrash~!~richmond.edu] Dear Haya, The answer depends a great deal on two things you haven't told us - first, what is the system you're studying, both the solute and the solvent. Second, what DFT functionals are you using? Some functionals are optimized to model hydrogen bonding systems (such as Truhlar's M062X), and for these functionals, adding D3BJ is not appropriate as it provides redundant dispersion interactions in some distance ranges. For these functionals adding the D3 dispersion is most important (per Grimme). Other functionals WOULD require D3 with the BJ damping function, as you're currently doing. If you could elaborate on these two points, I believe that we could be of greater assistance to you. Best regards, Samuel A. Abrash Associate Professor, Department of Chemistry University of Richmond sabrash]-[richmond.edu Cell: (804) 363-2597 www.richmond.edu/~sabrash "Let no one be discouraged by the belief there is nothing one person can do against the enormous array of the world's ills, misery, ignorance, and violence. Few will have the greatness to bend history, but each of us can work to change a small portion of events. And in the total of all those acts will be written the history of a generation." ¯ Robert F. Kennedy -----Original Message----- > From: owner-chemistry+sabrash==richmond.edu]-[ccl.net [mailto:owner-chemistry+sabrash==richmond.edu]-[ccl.net] On Behalf Of Haya Kornweitz hayak{}ariel.ac.il Sent: Thursday, November 10, 2016 2:23 AM To: Abrash, Samuel Subject: CCL: SMD with GD3Bj Sent to CCL by: "Haya Kornweitz" [hayak-x-ariel.ac.il] Dear all I use DFT to perform gas phase optimization adding GD3BJ dispersion and than I perform a single point calculation using SCRF=SMD, should I add in the SMD calculation "EmpiricalDispersion=GD3BJ" or is it enough to use GD3BJ in the optimization and not in the solvation (SMD calculation). Hayahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt