From chemistry-request@ccl.net Sat Apr 11 15:01:18 1992 Date: Sat, 11 Apr 92 13:38:48 -0400 From: rrk@iris3.chem.fsu.EDU (Randal R. Ketchem) Subject: getting gnuplot To: chemistry@ccl.net Status: R Pavan (and everybody else that doesn't know), To find the location of software, one can use archie. Simply send some mail to archie and tell it what you are looking for: UNIX> mail archie@archie.mcgill.ca Subject: prog gnuplot ^D Archie will send back a list of all sites that it knows of that have the string "gnuplot" in a file name. To find out how to really use archie, send the word 'help' in the body of the message instead of 'prog gnuplot'. Randy From chemistry-request@ccl.net Sat Apr 11 15:33:09 1992 Date: Sat, 11 Apr 92 13:38:11 EDT From: Mike Peterson / Monstergauss Subject: Correction to DRAW 2.00 (patch for "segmentation faults") To: chemistry@ccl.net Status: R Here is a patch to DRAW (Version 2.00, which we obtained from QCPE) which will correct a problem where an array will overflow its bounds, possibly corrupting other data in the program, or causing the program to abort with a "segmentation fault" (on UNIX systems). This problem may occur when more than 21 total atoms are used with MAXHEV=MAXLIT=40, though it took more than 60 total atoms before the program failed completely. I have also included a couple of updates so DRAW reads MOPAC 6.0 output files more completely; these are not critical to making DRAW work properly with large molecules. This patch has been "approved" by Dr. J.J.P. Stewart, the author of DRAW. Here is a context diff for the 'reader.f' routine: *** draw/src/reader.f.orig Mon Nov 13 20:04:55 1989 --- draw/src/reader.f Sat Mar 28 14:25:33 1992 *************** *** 15,23 **** C IMPLICIT REAL (A-H,O-Z) INCLUDE 'SIZES.CMN' REAL FVECT, VIBVEC, CVECT, CBETA INTEGER OFFSET ! DIMENSION RIJ(3,NUMATM), FVECT(3*NUMATM, 3*NUMATM), NAT( NUMATM), . NA( NUMATM) , NB( NUMATM), NC( NUMATM), GEO( 3, NUMATM), . VIBVEC(3*NUMATM, 3*NUMATM), CVECT(1000), CBETA(1000), . BONDS( MPACK ), IA( NUMATM), IB( NUMATM), IC(NUMATM) --- 15,26 ---- C IMPLICIT REAL (A-H,O-Z) INCLUDE 'SIZES.CMN' + c Following line added to correct dimension of array RIJ. + PARAMETER (MAXRIJ=NUMATM*(NUMATM+1)/2) REAL FVECT, VIBVEC, CVECT, CBETA INTEGER OFFSET ! c Following line modified to correct dimension of array RIJ. ! DIMENSION RIJ(MAXRIJ), FVECT(3*NUMATM, 3*NUMATM), NAT( NUMATM), . NA( NUMATM) , NB( NUMATM), NC( NUMATM), GEO( 3, NUMATM), . VIBVEC(3*NUMATM, 3*NUMATM), CVECT(1000), CBETA(1000), . BONDS( MPACK ), IA( NUMATM), IB( NUMATM), IC(NUMATM) *************** *** 69,76 **** DATA DATUM/'PHA ELE','TA ELE','RADIENT','HEAT: ','VERSION', + 'NAL HEA','NIC ENE','ORE REP','ION POT','ION TIM', + 'SCF CAL',' ',' ',' OF SIN','AT OF F', ! + 'BLY OCC', 'LED LEV', 'LAR WEI', 'ERO POI', ! + 11*'XXXXXXX'/ DATA SMALL/'IST ANG','IAN COO','NAL GEO','0DIPOLE','RON POP', + 'GENVALU','OLE CON','TER DEP', 22*'XXXXXXX'/ DATA LARGE/'NTERATOMIC DIS','ALPHA EIGENVEC', --- 72,79 ---- DATA DATUM/'PHA ELE','TA ELE','RADIENT','HEAT: ','VERSION', + 'NAL HEA','NIC ENE','ORE REP','ION POT','ION TIM', + 'SCF CAL',' ',' ',' OF SIN','AT OF F', ! + 'BLY OCC','LED LEV','LAR WEI','ERO POI','TAL ENE', ! + 10*'XXXXXXX'/ DATA SMALL/'IST ANG','IAN COO','NAL GEO','0DIPOLE','RON POP', + 'GENVALU','OLE CON','TER DEP', 22*'XXXXXXX'/ DATA LARGE/'NTERATOMIC DIS','ALPHA EIGENVEC', *************** *** 95,101 **** NCLOSE = 0 NOPEN = 0 NATOMS = 0 ! RIJ( 1, 1) = 0 FVECT(1,1) = 0 VIBVEC(1,1) = 0 CVECT(1) = 0 --- 98,105 ---- NCLOSE = 0 NOPEN = 0 NATOMS = 0 ! c Following line omitted due to change in RIJ dimensions. ! c RIJ( 1, 1) = 0 FVECT(1,1) = 0 VIBVEC(1,1) = 0 CVECT(1) = 0 *************** *** 420,425 **** --- 424,430 ---- NELECS=NCLOSE*2+NOPEN+NALPHA+NBETA IF(I.EQ.18)WEIGHT = VALD( 18) IF(I.EQ.19)ZPE = VALD( 19) + IF(I.EQ.20)TOTALE = VALD( 20) NEWDAT = .TRUE. GOTO 1000 310 CONTINUE *************** *** 574,579 **** --- 579,585 ---- * ELECTRON POPULATIONS READ IN * IF (DEBUGI) CALL DEBUGR('READER: READING ELECTRON POPULATIONS.') + READ(IR,'(A)',END=999,ERR=999) DUMC DO 365 ITEMP = 1, NORBS/8 READ(IR,'(A)',END=999,ERR=999) LINE 365 CONTINUE Mike. -- Mike Peterson, U/Toronto Department of Chemistry E-mail: mgauss@alchemy.chem.utoronto.ca Tel: (416) 978-7094 Fax: (416) 978-8775