From chemistry-request@ccl.net Mon Feb 17 04:36:33 1992 Date: Mon, 17 Feb 92 9:49:59 MET From: deak@rhrk.uni-kl.de To: chemistry@ccl.net Status: R Subj.: MOPAC in AIX Dear Netters, Couple of days ago I asked for help regarding the compilation, running and timing of MOPAC6 on IBM RISC 6000 machines. I have got quite a response: thanks to you all. Since many have expressed interest in the timing I think it is worth to get the two most common solutions into "circulation". The first looks quite simple, using the mclock() function, but it does not give exactly the same result as the second. Make your choice. Thank you once again Peter Deak deak@rhrk.uni-kl.de The first solution proposed by many: FUNCTION SECOND() DOUBLE PRECISION SECOND C****************************************************** C C SECOND, ON EXIT, CONTAINS THE NUMBER OF CPU SECONDS C SINCE THE START OF THE CALCULATION. C C****************************************************** LOGICAL SETOK CHARACTER*1 X, GETNAM*80 REAL A(2) SAVE SETOK, SHUT DATA SETOK / .TRUE. /, SHUT/0.D0/ C CPU=MCLOCK()/100. *********************************************************************** * * NOW TO SEE IF A FILE LOGICALLY CALLED SHUTDOWN EXISTS, IF IT DOES * THEN INCREMENT CPU TIME BY 1,000,000 SECONDS. * ************************************************************************ OPEN(UNIT=4, FILE=GETNAM('SHUTDOWN'),STATUS='UNKNOWN') READ(4,'(A)',END=10, ERR=10)X * * FILE EXISTS, THEREFORE INCREMENT TIME * SHUT=1.D6 IF( SETOK) THEN WRITE(6,'(///10X,''**** JOB STOPPED BY OPERATOR ****'')') SETOK=.FALSE. ENDIF 10 CONTINUE SECOND=CPU+SHUT CLOSE(4) RETURN END The second variant from : Jan H. Jensen Dept. of Chemistry North Dakota State University ------------------------------------------------------------------------ FUNCTION SECOND() DOUBLE PRECISION SECOND C****************************************************** C C SECOND, ON EXIT, CONTAINS THE NUMBER OF CPU SECONDS C SINCE THE START OF THE CALCULATION. C C****************************************************** LOGICAL SETOK CHARACTER*1 X, GETNAM*80 REAL A(2) SAVE SETOK, SHUT DATA SETOK / .TRUE. /, SHUT/0.D0/ C Y=ETIME(A) CPU=A(1) *********************************************************************** * * NOW TO SEE IF A FILE LOGICALLY CALLED SHUTDOWN EXISTS, IF IT DOES * THEN INCREMENT CPU TIME BY 1,000,000 SECONDS. * ************************************************************************ OPEN(UNIT=4, FILE=GETNAM('SHUTDOWN'),STATUS='UNKNOWN') READ(4,'(A)',END=10, ERR=10)X * * FILE EXISTS, THEREFORE INCREMENT TIME * SHUT=1.D6 IF( SETOK) THEN WRITE(6,'(///10X,''**** JOB STOPPED BY OPERATOR ****'')') SETOK=.FALSE. ENDIF 10 CONTINUE SECOND=CPU+SHUT CLOSE(4) RETURN END C------------------------------------------------------------ DOUBLE PRECISION FUNCTION ETIME(A) C C ----- THIS ROUTINE PERFORMS CPU CLOCK TIMING ----- C THIS IS A CLONE OF BSD UNIX'S ETIME FOR IBM RUNNING AIX. C ETIME RETURNS TOTAL OF "USER" AND "SYSTEM" CPU TIMES. C THE UNITS RETURNED ARE SECONDS. C DOUBLE PRECISION USER,SYSTEM,TCFCTR REAL A(2) INTEGER BUF(4) C C THE TIME CONVERSION IS 60.0 ON AIX/RT AND AIX/370, C BUT IS 100.0 FOR AIX/6000 ON THE RS/6000. C PARAMETER (TCFCTR=100.0) C C UNCOMMENT THE NEXT LINES FOR AIX/370 SYSTEMS ONLY. CAIX PRAGMA ALIAS(TIME,'_time') CAIX PRAGMA ALIAS(TIMES,'_times') C ISTAT = TIMES(BUF) USER = BUF(1)/TCFCTR SYSTEM = BUF(2)/TCFCTR A(1) = USER A(2) = SYSTEM ETIME = USER+SYSTEM RETURN END From chemistry-request@ccl.net Mon Feb 17 13:17:20 1992 Date: Mon, 17 Feb 1992 12:56 EST From: CHAMH@INDSVAX1.INDSTATE.EDU Subject: normal mode visualization To: chemistry@ccl.net Status: R I see that QCPE is offering a program called VIBRATE, which displays the representations of the normal modes (obtained via Gaussian 88) in some convenient graphical fashion. That software was developed on the SGI IRIS using their Graphics Library. Does anyone know whether that utility, or some similar package, is available for the IBM RS/6000 and can work with G90 files? If so, is a special AIX-based library required? Also, does that utility (or some other one) interface with MOPAC .OUT files? Arthur M. Halpern Department of Chemistry Indiana State University Terre Haute, IN 47809 (812) 237-2182 (voice) BITNET: CHAMH@INDSVAX1 From chemistry-request@ccl.net Mon Feb 17 15:11:39 1992 Date: Mon, 17 Feb 92 13:47:34 EST From: "FOUNTAIN, KEN" To: Subject: atomic charges Status: R Dear Netters: I am interested in the discussion of atomic charges going on. It seems that the most realistic methods for atomic charges is the integrated atoms-in-molecules method of Bader. He used (wrote) a program called PROAIM for use with Gaussian versions. A prgram like this one would be extremely helpful for the semi-empirical MO community. Has anyone written such a program or contemplating one to be written? A specific problem in following charge transfers along reaction coordinates could be attacked (See SS Shaik literature on SN2 reactions for an appreciation of the magnitude of the problem. Notably Prog. Phys. Orgn. Chem. vol 15, 1985 "The Collage of SN2 Reactio Reactions") The problem of exploring entire reaction potential energies surfaces following both energy and charge is too great for ab initio efforts just now. Any help is appreciated K.R.Fountain/ SC18@NEMOMUS