From jkl@ccl.net Sun Aug 27 08:40:27 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id IAA22059; Sun, 27 Aug 1995 08:29:50 -0400 Received: from dirac.chem.jyu.fi for eloranta@dirac.chem.jyu.fi by bedrock.ccl.net (8.6.10/950822.1) id IAA27725; Sun, 27 Aug 1995 08:29:39 -0400 Received: (from eloranta@localhost) by dirac.chem.jyu.fi (8.6.10/8.6.9) id OAA12078 for chemistry@ccl.net; Sun, 27 Aug 1995 14:17:31 +0300 From: Jussi Eloranta Message-Id: <199508271117.OAA12078@dirac.chem.jyu.fi> Subject: Gaussian 94 on Linux To: chemistry@ccl.net Date: Sun, 27 Aug 1995 14:17:30 +0300 (EET DST) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 7454 Hi, There was some discussion of g94 for Linux recently. I thougth to share some hacks I made last night to get the thing started. If you find errors or problems let me know. Regards, Jussi Eloranta ps. ... I will not be responsible if these patches destroy your computer or cause any other damage... -jme ----- LINUX.INSTALL ------ g94 installation instructions for Linux 1.{2,3}.x with gcc 2.6.3 and g77 0.5.15. -------- Required software The gcc 2.6.3 and g77 0.5.15 binaries are available from ftp.chem.jyu.fi:/pub/linux/gcc-2.6.3+g77-0.5.15.tar.gz . Unpack this under /usr directory. NOTE: If you have gcc already installed then you may wish to backups of it first because this will overwrite it. And also this is not in ELF format! The Linux (Slackware) is available via anonymous ftp from ftp.funet.fi or sunsite.unc.edu. There are also number of CDROM distributions available (the prices are around $20 depending how many CDs there are). The latest slackware release contains g77 0.5.14 which may work as well but this has not been tested yet! The g77 binary will probably be updated soon. For those who are not familiar with Linux: Linux is a free U*IX clone which runs on ibm pc compatibles (386, 486, 586). It will also run on digital ALPHA machines. Linux is created by Linus Torvalds & many other unix hackers. g94 (Gaussian 94) is copyright by Gaussian, Inc. The g94 license and the source code must be obtained from Gaussian, Inc. There is a note in the license agreenment (1.) : ".... designed for use on all supported Unix Workstation computer systems." Of course, this Linux version is not among the supported ones so I'm not really sure if one allowed to run this code...? Anyone from Gaussian, Inc. care to comment on this? IMPORTANT: I haven't done any testing yet. The code will compile without errors and, well, yes I did actually run it for couple of times to make sure it doesn't core dump ;-) I haven't check if the modifications I've made can cause errorneous behavior of the g94! So this is *very* preliminary work! I thougth to release it to get the Linux version going ;-) Read the comments I've written to see where there are problems. ----------- Compiling g94 on Linux 0) Be sure you are not editing the *only* copy of the source you have... Then cd to the directory where your gaussian 94 source is. 1) First we must remove all integer*2 types. The g77 0.5.15 does not support this data type yet. I really haven't checked if this causes any serious problems but I haven't run into any yet. To see which files contain this data type, do: % fgrep -l -i 'integer*2' *.F bsd/*.F integer> and just in case you could do: % fgrep -l -i 'integer *2' *.F bsd/*.F When g77 develops (in 0.6?) this restriction will go away. 2) Create g94 makefile for Linux. Enter bsd directory and copy the sun.make to linux.make (ie. cp sun.make linux.make). Then edit the following definitions: a) Remove the -D_SUN_ -DGAUSS_PAR from the PP_FLAGS and the line below that which adds definitions to PP_FLAGS from gau-machine program. b) Change RUNF77 from f77 to g77. Remove the line which says SUN_FLAGS = ... and the O1_OPT definition. Set FFLAGS = -O. c) Set RUNCPP = gau-cpp -D__linux__ -D__LINUX__ -DEXTRACT_INT -DLITTLE_END d) Change RUNCC from cc to gcc. Remove ACC definition. Add -O to CFLAGS. e) Change RUNLD from f77 to g77 and remove -fast. 3) Modifications to mdutil.c: a) Right after #define FALSE 0 and #define TRUE 1 add: #ifdef __linux__ #define NONBSD #define NEED_FDATE #define NEED_LOC #define NEED_GSR48 #define DO_GETCWD #include #include #include #include #endif b) Add after #ifdef sgi and #endif pari (around line 400 or so): #ifdef __linux__ #define NAMES_DONE #define BLKSIZE statbuf.st_blksize #define NEED_AND #define NEED_ETIME #endif c) After #ifdef SVR4 and #endif pari (around line 810) add: #ifdef __linux__ #define SV_SETV #endif d) Add before #ifdef __hppa (around line 2430): #ifdef __linux__ /* TODO: f77 datatypes are not correct... here is one example where * we get a floating exception when we use f77_int instead of float * (which is the data type for g77 fortran integer). */ float time_() { return ((float) time ((time_t *) 0)); } void exit_() { exit(0); } void gauabt__() { gauabt_ (&f77i_0); } f77_int getpid_() { return getpid();} f77_int stat_(path) char *path; {struct stat buff; return stat(path,&buff);} f77_int unlink_(path) char *path; {return (unlink(path));} #endif e) In function galloc_() add before "if(*wordsize != sizeof(f77_wp)...": #ifdef __linux__ char *fish; #endif and add nbytes by 8 before calling malloc (right after nbytes = ....): #ifdef __linux__ nbytes += 8; /* alignement hack - see below */ #endif and to the end of the function: #ifdef __linux__ /* hack attack: the g77 does not align the f77_wp type on 8 byte boundaries * and therefore we have to adjust gauspace accordingly */ fish = (char *) gauspace; fish = (char *) (((unsigned int) fish) + (((unsigned int) refarray) % sizeof(f77_wp))); gauspace = (f77_wp *) fish; #else n = ... if (n != 0) ... #endif NOTE: The lines "n = ..." and "if (n!=0)..." are the already in the g94 code. I just don't want to publish copyrighted code here... 4) Modifications to mdutil.F: a) IOInit should not be called. Add: #ifndef __LINUX__ ... #endif around call IOInit(...) (near line 2560). b) Add: #ifdef __LINUX__ #define USE_DRAND48 #endif before the same def for IBM_RS6K near the line 2630. c) Add: #ifdef __LINUX__ #define NO_ERRNO #endif before the same def form IBM_RS6K near the line 10550. 5) Modifications to the bldg94 script: a) Add: @ linux = 0 after @ hi_osf = 0 near the line 100 b) Add: else if ($x == "linux") then @ linux = 1 (cd bsd; ln -s linux.make g94.make) else .... before the same kind of if for sun_solaris2 around line 107. c) Add: if ( $generic || $sun || ... || $linux) then ^^^^^^^^^ to the if statement near line 202. 6) Get ready for compilation: setenv g94root cd $g94root/g94 bsd/bldg94 >& compile.log & NOTE: The compilation will bomb on newzmat. Only the g94 and lXXX.exe files will compile right now. Also I run test000.com to see that it got the same results as the one run on ibm rs6k. The rs6k took about 4.1 CPU seconds to run and on 586/100MHz about 10.4 CPU seconds. If you have 16 mb or so memory then it may be a very good idea to limit the amount of memory g94 uses. Otherwise the system will swap heavily. Jussi Eloranta, Dept. of Chemistry, University of Jyvaskyla, Finland. eloranta@jyu.fi From ZU03305@UABDPO.DPO.UAB.EDU Sun Aug 27 09:10:28 1995 Received: from phem3 for ZU03305@UABDPO.DPO.UAB.EDU by www.ccl.net (8.6.10/950822.1) id JAA22267; Sun, 27 Aug 1995 09:09:42 -0400 Received: from UABDPO.DPO.UAB.EDU (MAILER@UABDPO) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HUK9B1X43K9FQ0IV@phem3.acs.ohio-state.edu>; Sun, 27 Aug 1995 09:09:38 EDT Received: from UABDPO (NJE origin ZU03305@UABDPO) by UABDPO.DPO.UAB.EDU (LMail V1.2a/1.8a) with BSMTP id 0419; Sun, 27 Aug 1995 08:09:11 -0500 Date: Sun, 27 Aug 1995 07:57:11 -0500 (CDT) From: Judy Long Subject: Solvent methods To: Ohio Supercomputer Center Message-id: <01HUK9B1X43M9FQ0IV@phem3.acs.ohio-state.edu> Content-transfer-encoding: 7BIT Hello, I am looking for information about the use of solvent models with Gaussian 94. References, examples of input, or any information about the paramters would be helpful. Thanks much, Judy Long e-mail:zu03305@uabdpo.dpo.uab.edu From jkl@ccl.net Sun Aug 27 10:44:33 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id KAA22719; Sun, 27 Aug 1995 10:42:58 -0400 Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.6.10/950822.1) id KAA29047; Sun, 27 Aug 1995 10:42:57 -0400 From: Jan Labanowski Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id KAA01963; Sun, 27 Aug 1995 10:42:54 -0400 Date: Sun, 27 Aug 1995 10:42:54 -0400 Message-Id: <199508271442.KAA01963@krakow.ccl.net> To: chemistry@ccl.net Subject: G94 calc Cc: jkl@ccl.net This is a test. I was doing some calculations with gaussian. -- Dr. Jan K. Labanowski, Senior Research/Supercomputer Scientist/Specialist, etc. Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163 ph:(614)-292-9279, FAX:(614)-292-7168, E-mail: jkl@ccl.net JKL@OHSTPY.BITNET From jkl@ccl.net Sun Aug 27 10:42 EDT 1995 Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.6.10/950822.1) id KAA29047; Sun, 27 Aug 1995 10:42:57 -0400 Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id KAA01963; Sun, 27 Aug 1995 10:42:54 -0400 From: Jan Labanowski Date: Sun, 27 Aug 1995 10:42:54 -0400 Message-Id: <199508271442.KAA01963@krakow.ccl.net> To: chemistry@ccl.net Subject: G94 calc Cc: jkl@ccl.net Content-Type: text Content-Length: 296 Status: R This is a test. I was doing some calculations with gaussian. -- Dr. Jan K. Labanowski, Senior Research/Supercomputer Scientist/Specialist, etc. Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163 ph:(614)-292-9279, FAX:(614)-292-7168, E-mail: jkl@ccl.net JKL@OHSTPY.BITNET From jkl@ccl.net Sun Aug 27 10:42 EDT 1995 Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.6.10/950822.1) id KAA29047; Sun, 27 Aug 1995 10:42:57 -0400 Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id KAA01963; Sun, 27 Aug 1995 10:42:54 -0400 From: Jan Labanowski Date: Sun, 27 Aug 1995 10:42:54 -0400 Message-Id: <199508271442.KAA01963@krakow.ccl.net> To: chemistry@ccl.net Subject: G94 calc Cc: jkl@ccl.net Content-Type: text Content-Length: 296 Status: R This is a test. I was doing some calculations with gaussian. -- Dr. Jan K. Labanowski, Senior Research/Supercomputer Scientist/Specialist, etc. Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163 ph:(614)-292-9279, FAX:(614)-292-7168, E-mail: jkl@ccl.net JKL@OHSTPY.BITNET From jkl@ccl.net Sun Aug 27 10:42 EDT 1995 Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.6.10/950822.1) id KAA29047; Sun, 27 Aug 1995 10:42:57 -0400 Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id KAA01963; Sun, 27 Aug 1995 10:42:54 -0400 From: Jan Labanowski Date: Sun, 27 Aug 1995 10:42:54 -0400 Message-Id: <199508271442.KAA01963@krakow.ccl.net> To: chemistry@ccl.net Subject: G94 calc Cc: jkl@ccl.net Content-Type: text Content-Length: 296 Status: R This is a test. I was doing some calculations with gaussian. -- Dr. Jan K. Labanowski, Senior Research/Supercomputer Scientist/Specialist, etc. Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163 ph:(614)-292-9279, FAX:(614)-292-7168, E-mail: jkl@ccl.net JKL@OHSTPY.BITNET From jkl@ccl.net Sun Aug 27 10:42 EDT 1995 Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.6.10/950822.1) id KAA29047; Sun, 27 Aug 1995 10:42:57 -0400 Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id KAA01963; Sun, 27 Aug 1995 10:42:54 -0400 From: Jan Labanowski Date: Sun, 27 Aug 1995 10:42:54 -0400 Message-Id: <199508271442.KAA01963@krakow.ccl.net> To: chemistry@ccl.net Subject: G94 calc Cc: jkl@ccl.net Content-Type: text Content-Length: 296 Status: R This is a test. I was doing some calculations with gaussian. -- Dr. Jan K. Labanowski, Senior Research/Supercomputer Scientist/Specialist, etc. Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163 ph:(614)-292-9279, FAX:(614)-292-7168, E-mail: jkl@ccl.net JKL@OHSTPY.BITNET From jkl@ccl.net Sun Aug 27 10:42 EDT 1995 Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.6.10/950822.1) id KAA29047; Sun, 27 Aug 1995 10:42:57 -0400 Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id KAA01963; Sun, 27 Aug 1995 10:42:54 -0400 From: Jan Labanowski Date: Sun, 27 Aug 1995 10:42:54 -0400 Message-Id: <199508271442.KAA01963@krakow.ccl.net> To: chemistry@ccl.net Subject: G94 calc Cc: jkl@ccl.net Content-Type: text Content-Length: 296 Status: R This is a test. I was doing some calculations with gaussian. -- Dr. Jan K. Labanowski, Senior Research/Supercomputer Scientist/Specialist, etc. Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163 ph:(614)-292-9279, FAX:(614)-292-7168, E-mail: jkl@ccl.net JKL@OHSTPY.BITNET From jkl@ccl.net Sun Aug 27 10:42 EDT 1995 Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.6.10/950822.1) id KAA29047; Sun, 27 Aug 1995 10:42:57 -0400 Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id KAA01963; Sun, 27 Aug 1995 10:42:54 -0400 From: Jan Labanowski Date: Sun, 27 Aug 1995 10:42:54 -0400 Message-Id: <199508271442.KAA01963@krakow.ccl.net> To: chemistry@ccl.net Subject: G94 calc Cc: jkl@ccl.net Content-Type: text Content-Length: 296 Status: R This is a test. I was doing some calculations with gaussian. -- Dr. Jan K. Labanowski, Senior Research/Supercomputer Scientist/Specialist, etc. Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163 ph:(614)-292-9279, FAX:(614)-292-7168, E-mail: jkl@ccl.net JKL@OHSTPY.BITNET From jkl@ccl.net Sun Aug 27 10:42 EDT 1995 Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.6.10/950822.1) id KAA29047; Sun, 27 Aug 1995 10:42:57 -0400 Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id KAA01963; Sun, 27 Aug 1995 10:42:54 -0400 From: Jan Labanowski Date: Sun, 27 Aug 1995 10:42:54 -0400 Message-Id: <199508271442.KAA01963@krakow.ccl.net> To: chemistry@ccl.net Subject: G94 calc Cc: jkl@ccl.net Content-Type: text Content-Length: 296 Status: R This is a test. I was doing some calculations with gaussian. -- Dr. Jan K. Labanowski, Senior Research/Supercomputer Scientist/Specialist, etc. Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163 ph:(614)-292-9279, FAX:(614)-292-7168, E-mail: jkl@ccl.net JKL@OHSTPY.BITNET From jkl@ccl.net Sun Aug 27 10:42 EDT 1995 Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.6.10/950822.1) id KAA29047; Sun, 27 Aug 1995 10:42:57 -0400 Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id KAA01963; Sun, 27 Aug 1995 10:42:54 -0400 From: Jan Labanowski Date: Sun, 27 Aug 1995 10:42:54 -0400 Message-Id: <199508271442.KAA01963@krakow.ccl.net> To: chemistry@ccl.net Subject: G94 calc Cc: jkl@ccl.net Content-Type: text Content-Length: 296 Status: R This is a test. I was doing some calculations with gaussian. -- Dr. Jan K. Labanowski, Senior Research/Supercomputer Scientist/Specialist, etc. Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163 ph:(614)-292-9279, FAX:(614)-292-7168, E-mail: jkl@ccl.net JKL@OHSTPY.BITNET From jkl@ccl.net Sun Aug 27 10:42 EDT 1995 Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.6.10/950822.1) id KAA29047; Sun, 27 Aug 1995 10:42:57 -0400 Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id KAA01963; Sun, 27 Aug 1995 10:42:54 -0400 From: Jan Labanowski Date: Sun, 27 Aug 1995 10:42:54 -0400 Message-Id: <199508271442.KAA01963@krakow.ccl.net> To: chemistry@ccl.net Subject: G94 calc Cc: jkl@ccl.net Content-Type: text Content-Length: 296 Status: R This is a test. I was doing some calculations with gaussian. -- Dr. Jan K. Labanowski, Senior Research/Supercomputer Scientist/Specialist, etc. Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163 ph:(614)-292-9279, FAX:(614)-292-7168, E-mail: jkl@ccl.net JKL@OHSTPY.BITNET From jkl@ccl.net Sun Aug 27 10:42 EDT 1995 Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.6.10/950822.1) id KAA29047; Sun, 27 Aug 1995 10:42:57 -0400 Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id KAA01963; Sun, 27 Aug 1995 10:42:54 -0400 From: Jan Labanowski Date: Sun, 27 Aug 1995 10:42:54 -0400 Message-Id: <199508271442.KAA01963@krakow.ccl.net> To: chemistry@ccl.net Subject: G94 calc Cc: jkl@ccl.net Content-Type: text Content-Length: 296 Status: R This is a test. I was doing some calculations with gaussian. -- Dr. Jan K. Labanowski, Senior Research/Supercomputer Scientist/Specialist, etc. Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163 ph:(614)-292-9279, FAX:(614)-292-7168, E-mail: jkl@ccl.net JKL@OHSTPY.BITNET From jkl@ccl.net Sun Aug 27 11:23:28 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id LAA23550; Sun, 27 Aug 1995 11:23:04 -0400 Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.6.10/950822.1) id LAA29901; Sun, 27 Aug 1995 11:23:02 -0400 From: Jan Labanowski Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id LAA01986; Sun, 27 Aug 1995 11:23:00 -0400 Date: Sun, 27 Aug 1995 11:23:00 -0400 Message-Id: <199508271523.LAA01986@krakow.ccl.net> To: chemistry@ccl.net Subject: Test of subject This is a test. I am testing if g92 works This is a test. I am testing if g92 works This is a test. I am testing if g92 works This is a test. I am testing if g92 works This is a test. 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I am testing if g92 works From jkl@ccl.net Sun Aug 27 20:10:36 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id UAA27070; Sun, 27 Aug 1995 20:01:13 -0400 Received: from akina1.aki.che.tohoku.ac.jp for kata@aki.che.tohoku.ac.jp by bedrock.ccl.net (8.6.10/950822.1) id UAA06597; Sun, 27 Aug 1995 20:01:08 -0400 Received: by akina1.aki.che.tohoku.ac.jp (5.67+1.6W/2.7W) id AA11708; Mon, 28 Aug 95 08:59:34 JST Date: Mon, 28 Aug 95 08:59:34 JST From: Masahiko Katagiri Message-Id: <9508272359.AA11708@akina1.aki.che.tohoku.ac.jp> To: CHEMISTRY@ccl.net Subject: Herman-Skillman code Hi there, Does anyone have the Herman-Skillman code to calculate the atomic structure ? Any information is appreciated. Masahiko Katagiri kata@aki.che.tohoku.ac.jp Department of Molecular Chemistry and Engineering Faculty of Engineering Tohoku University 980-77, Japan From jkl@ccl.net Sun Aug 27 10:42 EDT 1995 Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.6.10/950822.1) id KAA29047; Sun, 27 Aug 1995 10:42:57 -0400 Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id KAA01963; Sun, 27 Aug 1995 10:42:54 -0400 From: Jan Labanowski Date: Sun, 27 Aug 1995 10:42:54 -0400 Message-Id: <199508271442.KAA01963@krakow.ccl.net> To: chemistry@ccl.net Subject: MOPAC Cc: jkl@ccl.net Content-Type: text Content-Length: 296 Status: R This is a test. Mopac -- Dr. Jan K. Labanowski, Senior Research/Supercomputer Scientist/Specialist, etc. Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163 ph:(614)-292-9279, FAX:(614)-292-7168, E-mail: jkl@ccl.net JKL@OHSTPY.BITNET