From herbert.homeier@rchs1.chemie.uni-regensburg.de Mon Mar 4 07:32:15 1996 Received: from comsun.rz.uni-regensburg.de for herbert.homeier@rchs1.chemie.uni-regensburg.de by www.ccl.net (8.7.1/950822.1) id GAA06479; Mon, 4 Mar 1996 06:54:43 -0500 (EST) Received: from rchs1.chemie.uni-regensburg.de by comsun.rz.uni-regensburg.de with SMTP id AA27365 (5.65c/IDA-1.4.4 for ); Mon, 4 Mar 1996 12:54:16 +0100 Received: by rchs1.chemie.uni-regensburg.de (4.1/URRZ-sub (1.5)) id AA01418; Mon, 4 Mar 96 12:55:56 +0100 Date: Mon, 4 Mar 96 12:55:56 +0100 From: Herbert Homeier t4720 Message-Id: <9603041155.AA01418@rchs1.chemie.uni-regensburg.de> To: CHEMISTRY@www.ccl.net, CTARG@Levels.UniSA.Edu.Au Subject: Re: CCL:conference in Mexico? Content-Type: text/plain Mime-Version: 1.0 X-Mailer: NCSA Mosaic 2.6 on Sun X-Url: http://www.chemie.uni-regensburg.de/%7Ec5008/KONFERENZEN/0075.html CTARG@Levels.UniSA.Edu.Au wrote: >Hi, > >A few days ago I read an anouncement about a computational chemistry >conference in Mexico city. I have looked on the Net but can't find >anything. Can somebody supply me with a Net site? the conference was >in mid-August. > >Thanks Andy Andy, see the Chemistry Conference Listing at http://www.chemie.uni-regensburg.de/%7Ec5008/KONFERENZEN/subject.html The entry is: 1996, 08: (mx) Computational Chemistry (UNAM-CRAY) Best regards Herbert --------------------------------------------------------------- Dr. Herbert H. H. Homeier Institut fuer Physikalische und Theoretische Chemie Universitaet Regensburg D-93040 Regensburg, Germany Phone: +49-941-943 4720 FAX : +49-941-943 2305 email: na.hhomeier@na-net.ornl.gov HOMEPAGE --------------------------------------------------------------- From shokhen@post.tau.ac.il Mon Mar 4 08:32:16 1996 Received: from post.tau.ac.il for shokhen@post.tau.ac.il by www.ccl.net (8.7.1/950822.1) id IAA06753; Mon, 4 Mar 1996 08:04:09 -0500 (EST) Received: from sherman510.tau.ac.il (sherman510.tau.ac.il [132.66.42.67]) by post.tau.ac.il (8.6.12/8.6.9) with SMTP id PAA28265 for ; Mon, 4 Mar 1996 15:08:12 +0200 Date: Mon, 4 Mar 1996 15:04:38 -0800 (PST) From: shokhen To: chemistry@www.ccl.net Subject: software for polymers electronic structure? X-Sender: shokhen@post.tau.ac.il Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters! I am looking for the available software for quantum-chemical calculations of polymers (periodic structures of the finit size) electronic structure (electron density distribution, orbital energy levels, zone structure calculatins). Thank you in advance, Michael Shokhen. From owner-chemistry@ccl.net Mon Mar 4 10:32:23 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id KAA08815; Mon, 4 Mar 1996 10:19:11 -0500 (EST) Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.7.1/950822.1) id KAA10983; Mon, 4 Mar 1996 10:19:11 -0500 (EST) From: Jan Labanowski Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id KAA04192; Mon, 4 Mar 1996 10:19:10 -0500 Date: Mon, 4 Mar 1996 10:19:10 -0500 Message-Id: <199603041519.KAA04192@krakow.ccl.net> To: chemistry@ccl.net Subject: Cool down and relax Cc: jkl@ccl.net Dear Netters, Before we have explosion entitled "Get Rich Chain Letter" let me say that: 1) I informed person's postmaster 2) I have sent a nastigram to the person 3) I placed person's address in the reject file. As you know, I do not censor the list, and automatic software can only do what it can do, and this message was "special". Believe it or not, you do not see more than 1% of grabage of this kind which reaches the list... Using the occassion... I converted most of the things to SystemV, namely searches and mailserver. However, if they work, is another matter. If I messed up, let me know, so I can fix it... But please be specific. Saying "it does not work", does not help much. Jan Labanowski Your Coordinator jkl@ccl.net From owner-chemistry@ccl.net Mon Mar 4 12:32:18 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id LAA09666; Mon, 4 Mar 1996 11:33:32 -0500 (EST) Received: from roearn.ici.ro for flory@roearn.ici.ro by bedrock.ccl.net (8.7.1/950822.1) id LAA12462; Mon, 4 Mar 1996 11:29:31 -0500 (EST) From: Received: by roearn.ici.ro (MX V4.1 VAX) id 63; Mon, 04 Mar 1996 15:19:04 +0200 Date: Mon, 04 Mar 1996 15:19:02 +0200 To: chemistry@ccl.net Message-ID: <0099ED66.61F93720.63@roearn.ici.ro> Subject: errors in mopac7 Dear Sir, Would you be so kind as to help us (advise us) to correct compile mopac7 programme on SUN computer with gcc g77 compiler ? The warnings and errors are : ******************************************************* block.f: In block-data `_BLOCK_DATA__': block.f:48: warning: COMMON /AM1BLO/USSAM1(107), UPPAM1(107), UDDAM1(107), ZSAM1(107), ^ Initialization of large (34240-unit) aggregate area `refs' at (^) currently very slow and takes lots of memory during g77 compile -- to be improved in 0.6 ******************************************************** ef.f: In subroutine `ef': ef.f:191: warning: 70 format(1x,'WARNING! EXACTLY 3N VARIABLES. EF ASSUMES THIS IS A' ^ Missing comma in FORMAT statement at (^) ef.f: In subroutine `efstr': ef.f:590: LIMSCF=.FALSE. 1 2 Type disagreement between expressions at (1) and (2) ef.f:45: warning: COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 1 ef.f:558: (continued): COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 2 Common block `nllcom' is 72240 bytes in length at (1) but 58080 bytes at (2) ef.f:45: warning: COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 1 ef.f:558: (continued): COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 2 Common block `nllcom' is 72240 bytes in length at (1) but 58080 bytes at (2) ef.f:45: warning: COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 1 ef.f:558: (continued): COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 2 Common block `nllcom' is 72240 bytes in length at (1) but 58080 bytes at (2) ef.f:45: warning: COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 1 ef.f:558: (continued): COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 2 Common block `nllcom' is 72240 bytes in length at (1) but 58080 bytes at (2) ef.f:45: warning: COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 1 ef.f:558: (continued): COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 2 Common block `nllcom' is 72240 bytes in length at (1) but 58080 bytes at (2) ef.f: In subroutine `gethes': ef.f:45: warning: COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 1 ef.f:1023: (continued): COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 2 Common block `nllcom' is 72240 bytes in length at (1) but 58080 bytes at (2) ef.f:45: warning: COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 1 ef.f:1023: (continued): COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 2 Common block `nllcom' is 72240 bytes in length at (1) but 58080 bytes at (2) ef.f:45: warning: COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 1 ef.f:1023: (continued): COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 2 Common block `nllcom' is 72240 bytes in length at (1) but 58080 bytes at (2) ef.f:45: warning: COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 1 ef.f:1023: (continued): COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 2 Common block `nllcom' is 72240 bytes in length at (1) but 58080 bytes at (2) ef.f:45: warning: COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 1 ef.f:1023: (continued): COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 2 Common block `nllcom' is 72240 bytes in length at (1) but 58080 bytes at (2) ef.f: In subroutine `prthes': ef.f:45: warning: COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 1 ef.f:1525: (continued): COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 2 Common block `nllcom' is 72240 bytes in length at (1) but 58080 bytes at (2) ef.f:45: warning: COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 1 ef.f:1525: (continued): COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 2 Common block `nllcom' is 72240 bytes in length at (1) but 58080 bytes at (2) ef.f:45: warning: COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 1 ef.f:1525: (continued): COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 2 Common block `nllcom' is 72240 bytes in length at (1) but 58080 bytes at (2) ef.f:45: warning: COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 1 ef.f:1525: (continued): COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 2 Common block `nllcom' is 72240 bytes in length at (1) but 58080 bytes at (2) ef.f:45: warning: COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 1 ef.f:1525: (continued): COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 2 Common block `nllcom' is 72240 bytes in length at (1) but 58080 bytes at (2) ef.f:45: warning: COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 1 ef.f:1573: (continued): COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR) 2 Common block `nllcom' is 72240 bytes in length at (1) but 28800 bytes at (2) ef.f:45: warning: COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 1 ef.f:1573: (continued): COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR) 2 Common block `nllcom' is 72240 bytes in length at (1) but 28800 bytes at (2) ef.f:45: warning: COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), 1 ef.f:1573: (continued): COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR) 2 Common block `nllcom' is 72240 bytes in length at (1) but 28800 bytes at (2) ************************************************************* esp.f: In subroutine `surfac': esp.f:75: warning: COMMON /WORK1/ POTPT(3,MESP), WORK1D(4*MESP) 1 esp.f:207: (continued): COMMON /WORK1/ POTPT(3,MESP), PAD1(2*MESP), RAD(MESP), 2 Common block `work1' is 2800000 bytes in length at (1) but 2600000 bytes at (2) esp.f:75: warning: COMMON /WORK1/ POTPT(3,MESP), WORK1D(4*MESP) 1 esp.f:207: (continued): COMMON /WORK1/ POTPT(3,MESP), PAD1(2*MESP), RAD(MESP), 2 Common block `work1' is 2800000 bytes in length at (1) but 2600000 bytes at (2) esp.f:75: warning: COMMON /WORK1/ POTPT(3,MESP), WORK1D(4*MESP) 1 esp.f:207: (continued): COMMON /WORK1/ POTPT(3,MESP), PAD1(2*MESP), RAD(MESP), 2 Common block `work1' is 2800000 bytes in length at (1) but 2600000 bytes at (2) esp.f:75: warning: COMMON /WORK1/ POTPT(3,MESP), WORK1D(4*MESP) 1 esp.f:207: (continued): COMMON /WORK1/ POTPT(3,MESP), PAD1(2*MESP), RAD(MESP), 2 Common block `work1' is 2800000 bytes in length at (1) but 2600000 bytes at (2) esp.f:75: warning: COMMON /WORK1/ POTPT(3,MESP), WORK1D(4*MESP) 1 esp.f:207: (continued): COMMON /WORK1/ POTPT(3,MESP), PAD1(2*MESP), RAD(MESP), 2 Common block `work1' is 2800000 bytes in length at (1) but 2600000 bytes at (2) esp.f:75: warning: COMMON /WORK1/ POTPT(3,MESP), WORK1D(4*MESP) 1 esp.f:207: (continued): COMMON /WORK1/ POTPT(3,MESP), PAD1(2*MESP), RAD(MESP), 2 Common block `work1' is 2800000 bytes in length at (1) but 2600000 bytes at (2) esp.f: In block-data `espblo': esp.f:971: warning: COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR), ^ Initialization of large (133584-unit) aggregate area `espc' at (^) currently very slow and takes lots of memory during g77 compile -- to be improved in 0.6 *********************************************************** flepo.f: In subroutine `flepo': flepo.f:390: warning: 110 FORMAT (' FUNCTION VALUE=',F13.7, ^ Missing comma in FORMAT statement at (^) ************************************************************ greenf.f: In subroutine `worder': greenf.f:508: warning: 240 FORMAT( 1X,'THERE ARE',I4,' RECORDS EACH OF WHICH CONTAINS',I4/2X ^ Missing comma in FORMAT statement at (^) greenf.f:148: warning: COMMON/VECTOR/C(MORB2),EIG(MAXORB),CBETA(MORB2),EIGB(MAXORB) 1 greenf.f:961: (continued): COMMON/VECTOR/C(MORB2),EIG(MAXORB) 2 Common block `vector' is 40800 bytes in length at (1) but 20400 bytes at (2) greenf.f:148: warning: COMMON/VECTOR/C(MORB2),EIG(MAXORB),CBETA(MORB2),EIGB(MAXORB) 1 greenf.f:961: (continued): COMMON/VECTOR/C(MORB2),EIG(MAXORB) 2 Common block `vector' is 40800 bytes in length at (1) but 20400 bytes at (2) greenf.f:148: warning: COMMON/VECTOR/C(MORB2),EIG(MAXORB),CBETA(MORB2),EIGB(MAXORB) 1 greenf.f:961: (continued): COMMON/VECTOR/C(MORB2),EIG(MAXORB) 2 Common block `vector' is 40800 bytes in length at (1) but 20400 bytes at (2) greenf.f:148: warning: COMMON/VECTOR/C(MORB2),EIG(MAXORB),CBETA(MORB2),EIGB(MAXORB) 1 greenf.f:961: (continued): COMMON/VECTOR/C(MORB2),EIG(MAXORB) 2 Common block `vector' is 40800 bytes in length at (1) but 20400 bytes at (2) ********************************************************* mopac.f: In subroutine `getdat': mopac.f:233: DATA I/0/ 1 mopac.f:234: (continued): SAVE I 2 Invalid declaration of or reference to symbol `i' at (2) [initially seen at (1)] ********************************************************** sympro.f: In subroutine `symr': sympro.f:173: 210 FORMAT(X,A10,I7,8I7) ^ Invalid X specifier in FORMAT statement at (^) -- correct form: nX sympro.f:176: 220 FORMAT(X,A10,I7,8F7.3) ^ Invalid X specifier in FORMAT statement at (^) -- correct form: nX ********************************************************* ********************************************************* ********************************************************* ld: warning: symbol `keywrd_' has differing sizes: (file analyt.o value=0xf1; file bonds.o value=0x50); analyt.o definition taken ld: warning: symbol `densty_' has differing sizes: (file bonds.o value=0x7788; file cqden.o value=0x27d8); bonds.o definition taken ld: warning: symbol `scrach_' has differing sizes: (file bonds.o value=0x7080; file ef.o value=0x8); bonds.o definition taken ld: warning: symbol `nllcom_' has differing sizes: (file ef.o value=0x11a30; file fmat.o value=0x15180); fmat.o definition taken ld: warning: symbol `simbol_' has differing sizes: (file force.o value=0x258; file makpol.o value=0x1e0); force.o definition taken ld: warning: symbol `atomtx_' has differing sizes: (file geout.o value=0xa1; file makpol.o value=0xa4); makpol.o definition taken ld: warning: symbol `keywrd_' has differing sizes: (file analyt.o value=0xf1; file matou1.o value=0x50); analyt.o definition taken ld: warning: symbol `scrach_' has differing sizes: (file bonds.o value=0x7080; file polar.o value=0x9920); polar.o definition taken ld: warning: symbol `geom_' has differing sizes: (file compfg.o value=0x1e0; file polar.o value=0x3c0); polar.o definition taken ld: warning: symbol `geom_' has differing sizes: (file polar.o value=0x3c0; file powsav.o value=0x1e0); polar.o definition taken ld: warning: symbol `scrach_' has differing sizes: (file polar.o value=0x9920; file powsq.o value=0x7080); polar.o definition taken ld: warning: symbol `geom_' has differing sizes: (file polar.o value=0x3c0; file powsq.o value=0x1e0); polar.o definition taken ld: warning: symbol `geom_' has differing sizes: (file polar.o value=0x3c0; file react1.o value=0x1e0); polar.o definition taken ld: warning: symbol `symres_' has differing sizes: (file matou1.o value=0x2a4; file readmo.o value=0x254); matou1.o definition taken ld: warning: symbol `geom_' has differing sizes: (file polar.o value=0x3c0; file readmo.o value=0x1e0); polar.o definition taken ld: warning: symbol `symops_' has differing sizes: (file fmat.o value=0x5a04; file sympro.o value=0x4748); fmat.o definition taken ld: warning: symbol `geom_' has differing sizes: (file polar.o value=0x3c0; file symtry.o value=0x1e0); polar.o definition taken ld: warning: symbol `solvi_' has differing sizes: (file addfck.o value=0xc84; file upsurf.o value=0x1048); upsurf.o definition taken ld: warning: symbol `dirvec_' has differing sizes: (file addfck.o value=0x6660; file upsurf.o value=0xcae0); upsurf.o definition taken ld: warning: symbol `symres_' has differing sizes: (file matou1.o value=0x2a4; file writmo.o value=0x254); matou1.o definition taken ld: warning: symbol `scrach_' has differing sizes: (file polar.o value=0x9920; file writmo.o value=0x7080); polar.o definition taken ld: warning: symbol `geom_' has differing sizes: (file polar.o value=0x3c0; file writmo.o value=0x1e0); polar.o definition taken Undefined first referenced symbol in file esp_ mopac.o fdate_ readmo.o etime_ second.o ld: fatal: Symbol referencing errors. No output written to mopac.exe ******************************************************* ******************************************************* ******************************************************* ld: warning: symbol `keywrd_' has differing sizes: (file analyt.o value=0xf1; file bonds.o value=0x50); analyt.o definition taken ld: warning: symbol `densty_' has differing sizes: (file bonds.o value=0x7788; file cqden.o value=0x27d8); bonds.o definition taken ld: warning: symbol `scrach_' has differing sizes: (file bonds.o value=0x7080; file ef.o value=0x8); bonds.o definition taken ld: warning: symbol `nllcom_' has differing sizes: (file ef.o value=0x11a30; file fmat.o value=0x15180); fmat.o definition taken ld: warning: symbol `simbol_' has differing sizes: (file force.o value=0x258; file makpol.o value=0x1e0); force.o definition taken ld: warning: symbol `atomtx_' has differing sizes: (file geout.o value=0xa1; file makpol.o value=0xa4); makpol.o definition taken ld: warning: symbol `keywrd_' has differing sizes: (file analyt.o value=0xf1; file matou1.o value=0x50); analyt.o definition taken ld: warning: symbol `scrach_' has differing sizes: (file bonds.o value=0x7080; file polar.o value=0x9920); polar.o definition taken ld: warning: symbol `geom_' has differing sizes: (file compfg.o value=0x1e0; file polar.o value=0x3c0); polar.o definition taken ld: warning: symbol `geom_' has differing sizes: (file polar.o value=0x3c0; file powsav.o value=0x1e0); polar.o definition taken ld: warning: symbol `scrach_' has differing sizes: (file polar.o value=0x9920; file powsq.o value=0x7080); polar.o definition taken ld: warning: symbol `geom_' has differing sizes: (file polar.o value=0x3c0; file powsq.o value=0x1e0); polar.o definition taken ld: warning: symbol `geom_' has differing sizes: (file polar.o value=0x3c0; file react1.o value=0x1e0); polar.o definition taken ld: warning: symbol `symres_' has differing sizes: (file matou1.o value=0x2a4; file readmo.o value=0x254); matou1.o definition taken ld: warning: symbol `geom_' has differing sizes: (file polar.o value=0x3c0; file readmo.o value=0x1e0); polar.o definition taken ld: warning: symbol `symops_' has differing sizes: (file fmat.o value=0x5a04; file sympro.o value=0x4748); fmat.o definition taken ld: warning: symbol `geom_' has differing sizes: (file polar.o value=0x3c0; file symtry.o value=0x1e0); polar.o definition taken ld: warning: symbol `solvi_' has differing sizes: (file addfck.o value=0xc84; file upsurf.o value=0x1048); upsurf.o definition taken ld: warning: symbol `dirvec_' has differing sizes: (file addfck.o value=0x6660; file upsurf.o value=0xcae0); upsurf.o definition taken ld: warning: symbol `symres_' has differing sizes: (file matou1.o value=0x2a4; file writmo.o value=0x254); matou1.o definition taken ld: warning: symbol `scrach_' has differing sizes: (file polar.o value=0x9920; file writmo.o value=0x7080); polar.o definition taken ld: warning: symbol `geom_' has differing sizes: (file polar.o value=0x3c0; file writmo.o value=0x1e0); polar.o definition taken Undefined first referenced symbol in file fdate_ readmo.o etime_ second.o ld: fatal: Symbol referencing errors. No output written to mopac.exe ****************************************************** ****************************************************** ****************************************************** ld: warning: symbol `keywrd_' has differing sizes: (file analyt.o value=0xf1; file bonds.o value=0x50); analyt.o definition taken ld: warning: symbol `densty_' has differing sizes: (file bonds.o value=0x7788; file cqden.o value=0x27d8); bonds.o definition taken ld: warning: symbol `scrach_' has differing sizes: (file bonds.o value=0x7080; file ef.o value=0x8); bonds.o definition taken ld: warning: symbol `nllcom_' has differing sizes: (file ef.o value=0x11a30; file fmat.o value=0x15180); fmat.o definition taken ld: warning: symbol `simbol_' has differing sizes: (file force.o value=0x258; file makpol.o value=0x1e0); force.o definition taken ld: warning: symbol `atomtx_' has differing sizes: (file geout.o value=0xa1; file makpol.o value=0xa4); makpol.o definition taken ld: warning: symbol `keywrd_' has differing sizes: (file analyt.o value=0xf1; file matou1.o value=0x50); analyt.o definition taken ld: warning: symbol `scrach_' has differing sizes: (file bonds.o value=0x7080; file polar.o value=0x9920); polar.o definition taken ld: warning: symbol `geom_' has differing sizes: (file compfg.o value=0x1e0; file polar.o value=0x3c0); polar.o definition taken ld: warning: symbol `geom_' has differing sizes: (file polar.o value=0x3c0; file powsav.o value=0x1e0); polar.o definition taken ld: warning: symbol `scrach_' has differing sizes: (file polar.o value=0x9920; file powsq.o value=0x7080); polar.o definition taken ld: warning: symbol `geom_' has differing sizes: (file polar.o value=0x3c0; file powsq.o value=0x1e0); polar.o definition taken ld: warning: symbol `geom_' has differing sizes: (file polar.o value=0x3c0; file react1.o value=0x1e0); polar.o definition taken ld: warning: symbol `symres_' has differing sizes: (file matou1.o value=0x2a4; file readmo.o value=0x254); matou1.o definition taken ld: warning: symbol `geom_' has differing sizes: (file polar.o value=0x3c0; file readmo.o value=0x1e0); polar.o definition taken ld: warning: symbol `symops_' has differing sizes: (file fmat.o value=0x5a04; file sympro.o value=0x4748); fmat.o definition taken ld: warning: symbol `geom_' has differing sizes: (file polar.o value=0x3c0; file symtry.o value=0x1e0); polar.o definition taken ld: warning: symbol `solvi_' has differing sizes: (file addfck.o value=0xc84; file upsurf.o value=0x1048); upsurf.o definition taken ld: warning: symbol `dirvec_' has differing sizes: (file addfck.o value=0x6660; file upsurf.o value=0xcae0); upsurf.o definition taken ld: warning: symbol `symres_' has differing sizes: (file matou1.o value=0x2a4; file writmo.o value=0x254); matou1.o definition taken ld: warning: symbol `scrach_' has differing sizes: (file polar.o value=0x9920; file writmo.o value=0x7080); polar.o definition taken ld: warning: symbol `geom_' has differing sizes: (file polar.o value=0x3c0; file writmo.o value=0x1e0); polar.o definition taken ***************************************************** ***************************************************** ***************************************************** ./mopac.exe MEMORY FAULT (coredump) ***************************************************** ***************************************************** ***************************************************** (INPUT) polar SYMMETRY Formaldehyde, for Demonstration Purposes O C 1.2 1 H 1.1 1 120 1 H 1.1 0 120 0 180 0 2 1 3 3 1 4 3 2 4 0 1 1 0.001 500 150 0.001 ****************************************************** ****************************************************** ****************************************************** (OUTPUT) ******************************************************************************* ** MOPAC (PUBLIC DOMAIN) FOR DEVELOPMENT USE ONLY. NOT FOR PRODUCTION WORK ** ******************************************************************************* MNDO CALCULATION RESULTS ******************************************************************************* * MOPAC: VERSION 7.00 CALC'D. * POLAR - CALCULATE FIRST, SECOND AND THIRD-ORDER POLARIZABILITIES * SYMMETRY - SYMMETRY CONDITIONS TO BE IMPOSED * T= - A TIME OF 3600.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS ***********************************************************************010BY010 PARAMETER DEPENDENCE DATA REFERENCE ATOM FUNCTION NO. DEPENDENT ATOM(S) 3 1 4 3 2 4 DESCRIPTIONS OF THE FUNCTIONS USED 1 BOND LENGTH IS SET EQUAL TO THE REFERENCE BOND LENGTH 2 BOND ANGLE IS SET EQUAL TO THE REFERENCE BOND ANGLE POLAR SYMMETRY Formaldehyde, for Demonstration Purposes ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 O 2 C 1.20000 * 1 3 H 1.10000 * 120.00000 * 2 1 4 H 1.10000 120.00000 180.00000 2 1 3 CARTESIAN COORDINATES NO. ATOM X Y Z 1 O 0.0000 0.0000 0.0000 2 C 1.2000 0.0000 0.0000 3 H 1.7500 0.9526 0.0000 4 H 1.7500 -0.9526 0.0000 MOLECULAR POINT GROUP : C2V H: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) C: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) O: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 6 INTERATOMIC DISTANCES 0 O 1 C 2 H 3 H 4 ------------------------------------------------------ O 1 0.000000 C 2 1.200000 0.000000 H 3 1.992486 1.100000 0.000000 H 4 1.992486 1.100000 1.905256 0.000000 **************************************************************** **************************************************************** **************************************************************** Yours sincerely, Dr.Josette Weinberg Research Institute for Chemistry BUCHAREST ROMANIA From pachterr@ml.wpafb.af.mil Mon Mar 4 13:32:18 1996 Received: from riker.ml.wpafb.af.mil for pachterr@ml.wpafb.af.mil by www.ccl.net (8.7.1/950822.1) id MAA10770; Mon, 4 Mar 1996 12:53:15 -0500 (EST) Received: from cliff.ml.wpafb.af.mil by riker.ml.wpafb.af.mil (5.65/Ultrix3.0-C) id AA29582; Mon, 4 Mar 1996 12:53:11 -0500 Received: by ml.wpafb.af.mil; id AA18853; Mon, 4 Mar 1996 12:53:10 -0500 Alternate-Recipient: allowed Auto-Forwarded: prohibited Content-Return: allowed Disclose-Recipients: prohibited Conversion: prohibited Importance: normal Priority: normal Sensitivity: Company-Confidential Subject: Call for Papers From: Ruth Pachter To: chemistry@www.ccl.net Message-Id: <960304125307.647@cliff.ml.wpafb.af.mil.0> Date: Mon, 4 Mar 96 12:53:08 -0500 X-Mailer: MAILworks 1.7-A-1 CALL FOR PAPERS GLOBAL ENERGY MINIMIZATION AND PROTEIN FOLDING American Chemical Society 212th National Meeting COMP Division Orlando, Florida August 25-30, 1996 A symposium entitled "Global Energy Minimization and Protein Folding" will be held at the ACS Meeting in Orlando, Florida, during August 25-30, 1996. Topics will comprise, among others, of algorithms for global optimization, aspects of parallel computing, new methods for the prediction of secondary and tertiary structure, and large scale molecular dynamics and molecular mechanics simulations. A partial list of invited speakers includes: B. Eskow (University of Colorado); C. A. Floudas (Princeton University); R. Judson (Sandia National Laboratories); J. Onuchic (University of California, San Diego); H. A. Scheraga (Cornell University); J. Straub (Boston University); D. Thirumalai (University of Maryland); A. Tropsha (University of North Carolina). If you intend to contribute an oral or poster paper, please contact the Ruth Pachter. For planning purposes, it will be appreciated if the titles of contributed papers are received by March 22 before the Spring ACS meeting. The deadline for abstract submission is April 15, 1996. Abstract forms can be obtained from ACS by calling 1-800-227-5558 (press 9-4-0); via the World-Wide Web: http://www.acs.org/memgen/meetings/abstract.htm; or by writing to: American Chemical Society, 1155 Sixteenth Street, N.W., Washington, D.C. 20036. - ------------------------------------------- Dr. Ruth Pachter Materials Directorate, Wright Laboratory WL/MLPJ, 3005 P St. Suite 1 Wright-Patterson AFB, Ohio 45433-7702 Tel: (513) 255-6671x3158 Fax: (513) 255-1128 E-mail: pachterr@ml.wpafb.af.mil - ------------------------------------------- From pis_diez@nahuel.biol.unlp.edu.ar Mon Mar 4 15:32:22 1996 Received: from biol.unlp.edu.ar for pis_diez@nahuel.biol.unlp.edu.ar by www.ccl.net (8.7.1/950822.1) id OAA14014; Mon, 4 Mar 1996 14:35:44 -0500 (EST) Received: from jubert.biol.unlp.edu.ar (jubert.biol.unlp.edu.ar [163.10.7.25]) by biol.unlp.edu.ar (8.6.9/8.6.9) with SMTP id QAA04705 for ; Mon, 4 Mar 1996 16:24:06 -0300 Date: Mon, 4 Mar 1996 16:24:06 -0300 Message-Id: <199603041924.QAA04705@biol.unlp.edu.ar> X-Sender: pis_diez@nahuel.biol.unlp.edu.ar X-Mailer: Windows Eudora Version 1.4.3 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: pis_diez@nahuel.biol.unlp.edu.ar (Reinaldo Pis Diez) Subject: Performance of different computers Dear netters I need to know the performance of a Pentium, 32 Mb, 150 Mhz against a PowerStation R6000 43P, 32 Mb too. If someone out there could help me I'd appreciate very much. Thanx in advance, Reinaldo Pis Diez From pis_diez@nahuel.biol.unlp.edu.ar Mon Mar 4 15:39:58 1996 Received: from biol.unlp.edu.ar for pis_diez@nahuel.biol.unlp.edu.ar by www.ccl.net (8.7.1/950822.1) id OAA14495; Mon, 4 Mar 1996 14:56:19 -0500 (EST) Received: from jubert.biol.unlp.edu.ar (jubert.biol.unlp.edu.ar [163.10.7.25]) by biol.unlp.edu.ar (8.6.9/8.6.9) with SMTP id QAA04780 for ; Mon, 4 Mar 1996 16:39:19 -0300 Date: Mon, 4 Mar 1996 16:39:19 -0300 Message-Id: <199603041939.QAA04780@biol.unlp.edu.ar> X-Sender: pis_diez@nahuel.biol.unlp.edu.ar X-Mailer: Windows Eudora Version 1.4.3 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: pis_diez@nahuel.biol.unlp.edu.ar (Reinaldo Pis Diez) Subject: Tight Binding program Dear netters Does anyone know where I can find a free (if possible) code for doing tight binding calculations? Any reference would be welcome. I'll summarize if there exists interest. Thanx in advance, Reinaldo Pis Diez