From owner-chemistry@ccl.net Fri May 26 02:40:01 2006 From: "jacquie cawthray jacqueline.cawthray_-_adelaide.edu.au" To: CCL Subject: CCL: Installing Bader's AIMPAC Message-Id: <-31843-060526023855-28760-xQ7EbTtdeIdi7SQo6OFY8w!A!server.ccl.net> X-Original-From: "jacquie cawthray" Date: Fri, 26 May 2006 02:38:51 -0400 Sent to CCL by: "jacquie cawthray" [jacqueline.cawthray(!)adelaide.edu.au] I am having trouble installing AIMPAC which I downloaded from Bader's web page. I have been able to install the programs but no executable is produced. Has anyone had similiar problems and know how to fix them? Thanks From owner-chemistry@ccl.net Fri May 26 05:24:01 2006 From: "Luca Bertini luca.bertini[a]istm.cnr.it" To: CCL Subject: CCL: singlet/triplet instability Message-Id: <-31844-060526052232-2202-ilYqxCjbMssYN98V+gFv8w_._server.ccl.net> X-Original-From: "Luca Bertini" Content-Type: text/plain; charset=iso-8859-1 Date: Fri, 26 May 2006 10:10:51 +0200 MIME-Version: 1.0 Sent to CCL by: "Luca Bertini" [luca.bertini-x-istm.cnr.it] Hi everybody! Does anyone know where to find some papers about singlet/triplet instability for inorganic systems? I am trying to understand when a positive but small eigenvalue is critical or not. In some not so recent papers, it is claimed that a values below 0.05 is critical, but no theoretical justification is reported. Thanks in advance for your help!! Luca Bertini From owner-chemistry@ccl.net Fri May 26 08:30:01 2006 From: "Niels Johan Christensen s991418]-[student.dtu.dk" To: CCL Subject: CCL: Installing Bader's AIMPAC Message-Id: <-31845-060526063632-26413-pG/wg72Q4FUhQjbX1MDuhg**server.ccl.net> X-Original-From: "Niels Johan Christensen" Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Fri, 26 May 2006 11:36:24 +0200 (CEST) MIME-Version: 1.0 Sent to CCL by: "Niels Johan Christensen" [s991418:+:student.dtu.dk] Hi, While I have not yet explored the whole AIMPAC package, I did encounter a problem when compiling EXTREME (ext94b.src) using the g77 (v 2.95) compiler under Microsoft Windows XP. To be specific, the BOND subroutine is called at line 3348 with too few parameters -- and the compiler complains. Adding the missing two parameters 'IFunc' and 'IWhole' to the call alleviates this problem. Best regards, Niels On Fri, 26 May 2006, jacquie cawthray jacqueline.cawthray_-_adelaide.edu.au wrote: > Sent to CCL by: "jacquie cawthray" [jacqueline.cawthray(!)adelaide.edu.au] > I am having trouble installing AIMPAC which I downloaded from Bader's web page. I have been able to install the programs but no executable is produced. Has anyone had similiar problems and know how to fix them? Thanks> > > > From owner-chemistry@ccl.net Fri May 26 09:38:00 2006 From: "Fernando Mota Valeri f.mota_-_ub.edu" To: CCL Subject: CCL: exam09 and MPI Message-Id: <-31846-060526093016-4901-5F98/mJlgqFMGxf349dedw]|[server.ccl.net> X-Original-From: Fernando Mota Valeri Content-Transfer-Encoding: 8bit Content-type: text/plain; format=flowed; delsp=yes; charset=ISO-8859-1 Date: Fri, 26 May 2006 15:29:51 +0200 MIME-version: 1.0 (Apple Message framework v750) Sent to CCL by: Fernando Mota Valeri [f.mota|ub.edu] Hello I am trying to run the exam09 ( a MRMP2 in memory determinant calculation) job with GAMESS VERSION = 27 JUN 2005 (R2) in a cluster with mpi and i obtain the message that follows: ------------------------------- ------------------------------ DISTRIBUTED DATA TRANSFORMATION PROGRAM WRITTEN BY G. FLETCHER ------------------------------- ------------------------------ THE DISTRIBUTED MEMORY REQUIRED FOR THIS STEP IS MEMDDI= 1 MWORDS CREATING DISTRIBUTED STORAGE FOR [OCC OCC|OCC OCC] INTEGRALS CREATING WORKSPACE OF SIZE VVOO DIRECT 4-INDEX TRANSFORMATION SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS DDI Process 0: Invalid row dimensions during DDI_Get => ilo=0 ihi=-1. A fatal error occurred on DDI Process 0. DDI Process 0: Killing remaining DDI processes. DDI Process 1: Invalid row dimensions during DDI_Get => ilo=0 ihi=-1. A fatal error occurred on DDI Process 1. DDI Process 1: Killing remaining DDI processes. DDI Process 5: Invalid row dimensions during DDI_Get => ilo=0 ihi=-1. A fatal error occurred on DDI Process 5. DDI Process 5: Killing remaining DDI processes. DDI Process 4: terminated upon request. DDI Process 2: terminated upon request. DDI Process 3: terminated upon request. [3] MPI Abort by user Aborting program ! [3] Aborting program! it works correctly if i run it in other clusters with sockets and the ddick.x program. Is there anyone that knows what's happening? Thanks in advance Fernando Mota Valeri (e.mail: f.mota[]ub.edu) Dept. Química Física, Univ. de Barcelona Tel: 93 402 19 17 . Fax: 93 402 12 31. From owner-chemistry@ccl.net Fri May 26 11:12:00 2006 From: "Gabriele Cruciani info]_[euro-qsar2006.org" To: CCL Subject: CCL: Euro-QSAR 2006: Sold-out condition is approaching faster than expected Message-Id: <-31847-060526110902-12704-cR15Ew3vlUy1Ij69p0eJug%server.ccl.net> X-Original-From: "Gabriele Cruciani" Date: Fri, 26 May 2006 11:08:57 -0400 Sent to CCL by: "Gabriele Cruciani" [info|a|euro-qsar2006.org] Dear Colleague, Although the deadline for late registration to the meeting was scheduled for August 20th, due to the increasing request for participation to the cruise, and to the limited number of cabins reserved to us, the number of available cabins is going to run out very soon, much earlier than the expected date. Moreover, we might not be able to book further cabins, since the cruise is almost full with external attendees. Therefore, we cordially invite You to register and to finalize your registration AS SOON AS POSSIBLE. We will maintain You in the priority list as long as the cabins will be available, and we'll keep you informed. Please check the upgraded time-table in the web page at http://www.euro-qsar2006.org/progdetails.php and enjoy how the scientific program is well integrated with the cruise plan. Please act soon! With kind regards, Prof. G.Cruciani (Chair) Prof. M. Botta (co-Chair) From owner-chemistry@ccl.net Fri May 26 11:47:01 2006 From: "Pablo Andres Denis pablod_._bilbo.edu.uy" To: CCL Subject: CCL: singlet/triplet instability Message-Id: <-31848-060526110916-12746-LHHyMzkRl6ckxkvuLVGRLA:server.ccl.net> X-Original-From: Pablo Andres Denis Content-Transfer-Encoding: 8bit Content-Type: TEXT/PLAIN; charset=ISO-8859-1 Date: Fri, 26 May 2006 11:18:23 -0300 (GRNLNDST) MIME-Version: 1.0 Sent to CCL by: Pablo Andres Denis [pablod-*-bilbo.edu.uy] hi luka, the following article may help you: atability analysis for solutions of the close shell khon-sham equation bauernschmidtt and alrichs JCP104, 9047 (1996) regards, Phd. Pablo Andr‚s Denis Marinoni DETEMA Facultad de Qu¡mica UDELAR Gral. Flores 2124 Montevideo, Uruguay Tel: (5982)9241860-108 Fax: (5982)9241906 On Fri, 26 May 2006, Luca Bertini luca.bertini[a]istm.cnr.it wrote: > Sent to CCL by: "Luca Bertini" [luca.bertini-x-istm.cnr.it] > Hi everybody! > > Does anyone know where to find some papers about singlet/triplet instability > for inorganic systems? I am trying to understand when a positive but small > eigenvalue is critical or not. In some not so recent papers, it is claimed > that a values below 0.05 is critical, but no theoretical justification is > reported. > > Thanks in advance for your help!! > > Luca Bertini> > > From owner-chemistry@ccl.net Fri May 26 13:35:00 2006 From: "zunnan Huang znhuang]![chemdept.chem.ou.edu" To: CCL Subject: CCL: installing CHARMM problems Message-Id: <-31849-060526102930-6732-fqYhtlRl75UgUodW6isi9w]_[server.ccl.net> X-Original-From: "zunnan Huang" Date: Fri, 26 May 2006 10:29:29 -0400 Sent to CCL by: "zunnan Huang" [znhuang ~ chemdept.chem.ou.edu] Dear all: Today I failed to install the CHARMM program (version: c31b1) on two machines. When I installed the program on the machine SGI Altix 3700 Bx2 by using the command (./install.com altix medium full), no error happend. However, CHARMM program could not run. The message is: "Charmm: error while loading shared libraries: charmm: undefined symbol: ?0_memcopyA". It was very difficult to install the program on the machine Dell 1850 Dual Core Cluster. Though I tried dfferent host-machine-type and install switches, there were always some problems. If I used the command (./install.com gnu medium full), the message is "umb.f:O: error: -malign-double makes no sense in the 64bit mode". Later when I deleted "-malign-double" in the Makefile_gnu, I could finish the installment but CHARMM program still could not run (The message is "segment error"). I would really appreciate it if someone could give a help. Best Regards zunnan From owner-chemistry@ccl.net Fri May 26 14:09:01 2006 From: "Rick Venable rvenable]-[pollux.cber.nih.gov" To: CCL Subject: CCL: installing CHARMM problems Message-Id: <-31850-060526140118-17007-cpWdPYH63L+A084ENr3Iow===server.ccl.net> X-Original-From: Rick Venable Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Fri, 26 May 2006 13:58:18 -0400 MIME-Version: 1.0 Sent to CCL by: Rick Venable [rvenable(a)pollux.cber.nih.gov] You should subscribe to the CHARMM forums at www.charmm.org, and post this question in the "Installation and Performance" forum; be sure to provide more detail, such as the OS name and release version, likewise for the compilers you are using. Note that c32b2 was released in Feb 2006, and there are some important changes for 64-bit Linux since c31b1. ------------------------------------- Rick Venable 29/500 FDA/CBER/OVRR Biophysics Lab 1401 Rockville Pike HFM-419 Rockville, MD 20852-1448 U.S.A. (301) 496-1905 Rick_Venable AT nih*gov ALT email: rvenable AT speakeasy*org ------------------------------------- > Sent to CCL by: "zunnan Huang" [znhuang ~ chemdept.chem.ou.edu] > Dear all: > > Today I failed to install the CHARMM program (version: c31b1) on two > machines. > > When I installed the program on the machine SGI Altix 3700 Bx2 by > using the command (./install.com altix medium full), no error happend. > However, CHARMM program could not run. The message is: "Charmm: error > while loading shared libraries: charmm: undefined symbol: > ?0_memcopyA". > > It was very difficult to install the program on the machine Dell 1850 > Dual Core Cluster. Though I tried dfferent host-machine-type and > install switches, there were always some problems. If I used the > command (./install.com gnu medium full), the message is "umb.f:O: > error: -malign-double makes no sense in the 64bit mode". Later when I > deleted "-malign-double" in the Makefile_gnu, I could finish the > installment but CHARMM program still could not run (The message is > "segment error"). > > I would really appreciate it if someone could give a help.