From chemistry-request@www.ccl.net Thu Mar 4 09:32:09 1999 Received: from fortytwo.csc.cuhk.edu.hk (root@fortytwo.csc.cuhk.edu.hk [137.189.6.36]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA22588 Thu, 4 Mar 1999 09:32:07 -0500 (EST) Received: from iris.chem.cuhk.edu.hk ([137.189.38.98]) by fortytwo.csc.cuhk.edu.hk (8.8.8/8.8.8) with ESMTP id PAA01030; Thu, 4 Mar 1999 15:30:46 +0800 (HKT) Message-ID: <36DE36DF.F40BD60B@iris.chem.cuhk.edu.hk> Date: Thu, 04 Mar 1999 15:31:44 +0800 From: Wing Lok Abe Kurtz Chiu Reply-To: kurtz@iris.chem.cuhk.edu.hk X-Mailer: Mozilla 4.5 [en] (Win98; I) X-Accept-Language: en,zh-TW,zh MIME-Version: 1.0 To: chemistry@www.ccl.net CC: zfliu , Wai Leung Yim , Doug Fox Subject: g98 can't run in DEC with Linda Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi all, Recently we purchased g98 and Linda, we plan to run g98 in parallel on our DEC AlphaStations. According to Guassian webpage(http://www.gaussian.com/g98_req.htm), it should run in DEC AlphaStation with Digital UNix 4.0d, Fortran 5.1 and DXML 3.3. We already have those OS and software in our machines. Once we setup g98 and Linda in our machines according the gaussian's instructions. When we run a NH3 as a testing job, it terminated and displayed the following error message: ---------------------------------------------------------------------------------------------- Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 21 basis functions 40 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0820970304 Hartrees. ntsnet: master process exited with return value 1 ---------------------------------------------------------------------------------------------- I attached the whole output in the end of this message for your reference. We contracted Gaussian many times, but they seems to avoid our messages. All the netters, would you face the same conditions before? If so, please give me some advices to deal with the problems. I am looking forward to hear your sincere advise. Thank you for your attention. Best Reagrds, Kurtz Chiu Dept. of Chemistry, CUHK ---------------------------------------------------------------------------------------------- atom1 4% more nh3.out setenv GAUSS_EXEDIR /g98test/g98a3/g98/linda-exe:/g98test/g98a3/g98/bsd:/g98test/g98a3/g98 /local:/g98test/g98a3/g98/extras:/g98test/g98a3/g98 g98 Entering Gaussian System, Link 0=g98 Initial command: /g98test/g98a3/g98/l1.exe /home/say/Gau-4894.inp -scrdir=/home/say/ Entering Link 1 = /g98test/g98a3/g98/l1.exe PID= 4911. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including tr de secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictio s as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 98, Revision A.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998. ************************************************ Gaussian 98: DEC-AXP-OSF/1-G98RevA.3 2-Sep-1998 28-Jan-1999 ************************************************ %nprocl=2 Will use up to 2 processors via Linda. ---------------------- # BLYP/6-31G* opt freq ---------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5/2; 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4,42=402/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4,42=402/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- TEST mp NH3 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 X N 1 1. H 2 r1 1 a1 H 2 r1 1 a1 3 120. 0 H 2 r1 1 a1 3 -120. 0 Variables: r1 1. a1 109. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1. estimate D2E/DX2 ! ! R2 R(1,3) 1. estimate D2E/DX2 ! ! R3 R(1,4) 1. estimate D2E/DX2 ! ! A1 A(2,1,3) 109.9383 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.9383 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.9383 estimate D2E/DX2 ! ! A4 L(3,1,4,2,-2) 121.1626 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 1.000000 2 1 0 0.945519 0.000000 1.325568 3 1 0 -0.472759 0.818843 1.325568 4 1 0 -0.472759 -0.818843 1.325568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.637686 0.000000 4 H 1.000000 1.637686 1.637686 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.097670 2 1 0 0.000000 0.945519 -0.227898 3 1 0 0.818843 -0.472759 -0.227898 4 1 0 -0.818843 -0.472759 -0.227898 --------------------------------------------------------------------- Rotational constants (GHZ): 312.9154217 312.9154217 186.9694821 Isotopes: N-14,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.440. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 21 basis functions 40 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0820970304 Hartrees. ntsnet: master process exited with return value 1