From chemistry-request#* at *#ccl.net Mon Oct 14 21:07:01 1991 Date: Mon, 14 Oct 91 20:03:14 CDT From: shepard /at\dirac.tcg.anl.gov (Ron Shepard) To: chemistry "-at-" ccl.net Subject: COLUMBUS BETA Release Status: R Since last Saturday, October 12, was Columbus Day, and today, Monday October 14, is the official holiday this year, it seems appropriate to announce at this time the availability of a BETA version of the COLUMBUS Program System for molecular electronic structure calculations. The following is a short description of the program system, with instructions on how to obtain a copy of the source code and documentation. The COLUMBUS Program System is a collection of Fortran programs for performing general ab initio Multireference Single- and Double-excitation Configuration Interaction (MR-SDCI) and related calculations, such as averaged coupled-pair functional (ACPF) and linearized coupled-cluster method (LCCM). Closed- and open-shell single-reference CI calculations are subsets of the more general expansion forms. The source code, documentation, sample calculations, and shell scripts are available in three forms via anonymous FTP: (1) individual files within the directory structure, (2) a "tar" file of the entire program system, and (3) a compressed form of the "tar" file. If you only want to examine the documentation files before downloading the entire system, the following is a sample ftp session: % cd where/ever/you/want/the/files/to/go/ % ftp -n ftp.tcg.anl.gov ftp> user anonymous local_user_name ftp> cd pub/columbus/doc/ ftp> prompt # turn off prompting. ftp> mget * # get everything in doc/. ftp> bye If you decide you want to get the compressed tar file, and install the existing directory structure, then do the following: % cd where/ever/you/want/the/files/to/go/ % ftp -n ftp.tcg.anl.gov ftp> user anonymous local_user_name ftp> cd pub/tars/ ftp> binary # enable binary transfers. ftp> dir # see what's there. ftp> get Columbus.07-oct-91.Z # get the latest version. ftp> bye % uncompress -c Columbus.07-oct-91.Z | tar -xvf - # restore everything ADDITIONAL COMMENTS: Please note that this is a BETA version of the program system. It is recommended that these codes be used with caution for "production" work, and even then only if the results can be verified independently for correctness. All of the programs are close to their research-level counterparts EXCEPT for the MCSCF program, which is currently being modified. The updated MCSCF program will be added to the distribution codes as soon as it is available, and this new version will replace the old version completely. The integrals through SCF programs (ARGOS, CNVRT, SCFPQ) can be run in parallel on distributed memory parallel computers, shared memory parallel computers, homogeneous workstation networks, and heterogeneous mixtures of all of the above. This version of these codes has been included primarily as a demonstration of how simple it can be to port production-level chemistry codes to a parallel environment. However, there is no dynamic load-balancing in these codes, so this is not intended to be the optimal parallel implementation of these job steps. The TCGMSG library, written by R. J. Harrison and also available from the above anonymous ftp site, is necessary to run these codes in parallel (TCGMSG is not required for the "normal" serial codes). The MCSCF and MRCI analytic gradient codes and the parallel version of the diagonalization program (CIUDG) are not yet included in the COLUMBUS distribution. These codes are now being modified in preparation for inclusion at a later time (probably next spring or early summer). Other additions and enhancements are also in the works. *************** * DISCLAIMERS * *************** The computer programs described here contain work performed partially by the Argonne National Laboratory Theoretical Chemistry Group under the auspices of the Office Of Basic Energy Sciences, Division Of Chemical Sciences, U.S. Department Of Energy, under contract w-31-109-eng-38. Additional work was performed at the Ohio State University, with partial support from Cray Research, Inc., at the University of Vienna, and at other sites. These programs may not be (re)distributed without the written consent of the Argonne Theoretical Chemistry Group or the other development sites. Since these programs are under development, correct results are not guaranteed. The Argonne National Laboratory Theoretical Chemistry Group and the COLUMBUS programmers at the Ohio State University, the University of Vienna, and other sites disclaim all warranties, either express or implied, including but not limited to implied warranties of fitness for a particular purpose, with respect to these computer programs. In no event shall the Argonne National Laboratory Theoretical Chemistry Group, the Ohio State University, the University of Vienna, or the COLUMBUS programmers be liable for any damages whatsoever arising out of the use or inability to use these programs. *************************************** * COLUMBUS PROGRAMMER EMAIL ADDRESSES * *************************************** The COLUMBUS Program System has been developed over the last 10-15 years with contributions from several research groups and from many students, postdocs, and other collaborators. The references cited in the various program listings indicate the extent of this development effort. The following is a list of email addresses for the current COLUMBUS programmers who are primarily responsible for the ongoing development of the codes. shepard /at\tcg.anl.gov # Ron Shepard (Argonne) shavitt %-% at %-% mps.ohio-state.edu # Isaiah Shavitt (Ohio State) pitzer#* at *#neon.mps.ohio-state.edu # Russell M. Pitzer (Ohio State) lischka ":at:" itc.univie.ac.at # Hans Lischka (Vienna) ##############################################################################