----- GAMESS execution script ----- This job is running on host P-Chem-IMac-3.local under operating system Darwin at Wed Mar 10 15:16:34 CST 2010 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Avail Capacity Mounted on /dev/disk0s3 78019632 15193516 62570116 20% / cp HNF2_DZV_dipole_n2.inp /Users/Shared/HNF2_DZV_dipole_n2.F05 unset echo setenv ERICFMT /Applications/gamess/ericfmt.dat setenv MCPPATH /Applications/gamess/mcpdata setenv EXTBAS /dev/null setenv NUCBAS /dev/null setenv MAKEFP /Users/Shared/DATIRC/HNF2_DZV_dipole_n2.efp setenv IRCDATA /Users/Shared/DATIRC/HNF2_DZV_dipole_n2.irc setenv INPUT /Users/Shared/HNF2_DZV_dipole_n2.F05 setenv PUNCH /Users/Shared/DATIRC/HNF2_DZV_dipole_n2.dat setenv AOINTS /Users/Shared/HNF2_DZV_dipole_n2.F08 setenv MOINTS /Users/Shared/HNF2_DZV_dipole_n2.F09 setenv DICTNRY /Users/Shared/HNF2_DZV_dipole_n2.F10 setenv DRTFILE /Users/Shared/HNF2_DZV_dipole_n2.F11 setenv CIVECTR /Users/Shared/HNF2_DZV_dipole_n2.F12 setenv CASINTS /Users/Shared/HNF2_DZV_dipole_n2.F13 setenv CIINTS /Users/Shared/HNF2_DZV_dipole_n2.F14 setenv WORK15 /Users/Shared/HNF2_DZV_dipole_n2.F15 setenv WORK16 /Users/Shared/HNF2_DZV_dipole_n2.F16 setenv CSFSAVE /Users/Shared/HNF2_DZV_dipole_n2.F17 setenv FOCKDER /Users/Shared/HNF2_DZV_dipole_n2.F18 setenv WORK19 /Users/Shared/HNF2_DZV_dipole_n2.F19 setenv DASORT /Users/Shared/HNF2_DZV_dipole_n2.F20 setenv DFTINTS /Users/Shared/HNF2_DZV_dipole_n2.F21 setenv DFTGRID /Users/Shared/HNF2_DZV_dipole_n2.F22 setenv JKFILE /Users/Shared/HNF2_DZV_dipole_n2.F23 setenv ORDINT /Users/Shared/HNF2_DZV_dipole_n2.F24 setenv EFPIND /Users/Shared/HNF2_DZV_dipole_n2.F25 setenv PCMDATA /Users/Shared/HNF2_DZV_dipole_n2.F26 setenv PCMINTS /Users/Shared/HNF2_DZV_dipole_n2.F27 setenv SVPWRK1 /Users/Shared/HNF2_DZV_dipole_n2.F26 setenv SVPWRK2 /Users/Shared/HNF2_DZV_dipole_n2.F27 setenv MLTPL /Users/Shared/HNF2_DZV_dipole_n2.F28 setenv MLTPLT /Users/Shared/HNF2_DZV_dipole_n2.F29 setenv DAFL30 /Users/Shared/HNF2_DZV_dipole_n2.F30 setenv SOINTX /Users/Shared/HNF2_DZV_dipole_n2.F31 setenv SOINTY /Users/Shared/HNF2_DZV_dipole_n2.F32 setenv SOINTZ /Users/Shared/HNF2_DZV_dipole_n2.F33 setenv SORESC /Users/Shared/HNF2_DZV_dipole_n2.F34 setenv SIMEN /Users/Shared/DATIRC/HNF2_DZV_dipole_n2.simen setenv SIMCOR /Users/Shared/DATIRC/HNF2_DZV_dipole_n2.simcor setenv GCILIST /Users/Shared/HNF2_DZV_dipole_n2.F37 setenv HESSIAN /Users/Shared/HNF2_DZV_dipole_n2.F38 setenv SOCCDAT /Users/Shared/HNF2_DZV_dipole_n2.F40 setenv AABB41 /Users/Shared/HNF2_DZV_dipole_n2.F41 setenv BBAA42 /Users/Shared/HNF2_DZV_dipole_n2.F42 setenv BBBB43 /Users/Shared/HNF2_DZV_dipole_n2.F43 setenv MCQD50 /Users/Shared/HNF2_DZV_dipole_n2.F50 setenv MCQD51 /Users/Shared/HNF2_DZV_dipole_n2.F51 setenv MCQD52 /Users/Shared/HNF2_DZV_dipole_n2.F52 setenv MCQD53 /Users/Shared/HNF2_DZV_dipole_n2.F53 setenv MCQD54 /Users/Shared/HNF2_DZV_dipole_n2.F54 setenv MCQD55 /Users/Shared/HNF2_DZV_dipole_n2.F55 setenv MCQD56 /Users/Shared/HNF2_DZV_dipole_n2.F56 setenv MCQD57 /Users/Shared/HNF2_DZV_dipole_n2.F57 setenv MCQD58 /Users/Shared/HNF2_DZV_dipole_n2.F58 setenv MCQD59 /Users/Shared/HNF2_DZV_dipole_n2.F59 setenv MCQD60 /Users/Shared/HNF2_DZV_dipole_n2.F60 setenv MCQD61 /Users/Shared/HNF2_DZV_dipole_n2.F61 setenv MCQD62 /Users/Shared/HNF2_DZV_dipole_n2.F62 setenv MCQD63 /Users/Shared/HNF2_DZV_dipole_n2.F63 setenv MCQD64 /Users/Shared/HNF2_DZV_dipole_n2.F64 setenv NMRINT1 /Users/Shared/HNF2_DZV_dipole_n2.F61 setenv NMRINT2 /Users/Shared/HNF2_DZV_dipole_n2.F62 setenv NMRINT3 /Users/Shared/HNF2_DZV_dipole_n2.F63 setenv NMRINT4 /Users/Shared/HNF2_DZV_dipole_n2.F64 setenv NMRINT5 /Users/Shared/HNF2_DZV_dipole_n2.F65 setenv NMRINT6 /Users/Shared/HNF2_DZV_dipole_n2.F66 setenv DCPHFH2 /Users/Shared/HNF2_DZV_dipole_n2.F67 setenv DCPHF21 /Users/Shared/HNF2_DZV_dipole_n2.F68 setenv ELNUINT /Users/Shared/HNF2_DZV_dipole_n2.F67 setenv NUNUINT /Users/Shared/HNF2_DZV_dipole_n2.F68 setenv GVVPT /Users/Shared/HNF2_DZV_dipole_n2.F69 setenv NUMOIN /Users/Shared/HNF2_DZV_dipole_n2.F69 setenv NUMOCAS /Users/Shared/HNF2_DZV_dipole_n2.F70 setenv NUELMO /Users/Shared/HNF2_DZV_dipole_n2.F71 setenv NUELCAS /Users/Shared/HNF2_DZV_dipole_n2.F72 setenv GMCREF /Users/Shared/HNF2_DZV_dipole_n2.F70 setenv GMCO2R /Users/Shared/HNF2_DZV_dipole_n2.F71 setenv GMCROC /Users/Shared/HNF2_DZV_dipole_n2.F72 setenv GMCOOC /Users/Shared/HNF2_DZV_dipole_n2.F73 setenv GMCCC0 /Users/Shared/HNF2_DZV_dipole_n2.F74 setenv GMCHMA /Users/Shared/HNF2_DZV_dipole_n2.F75 setenv GMCEI1 /Users/Shared/HNF2_DZV_dipole_n2.F76 setenv GMCEI2 /Users/Shared/HNF2_DZV_dipole_n2.F77 setenv GMCEOB /Users/Shared/HNF2_DZV_dipole_n2.F78 setenv GMCEDT /Users/Shared/HNF2_DZV_dipole_n2.F79 setenv GMCERF /Users/Shared/HNF2_DZV_dipole_n2.F80 setenv GMCHCR /Users/Shared/HNF2_DZV_dipole_n2.F81 setenv GMCGJK /Users/Shared/HNF2_DZV_dipole_n2.F82 setenv GMCGAI /Users/Shared/HNF2_DZV_dipole_n2.F83 setenv GMCGEO /Users/Shared/HNF2_DZV_dipole_n2.F84 setenv GMCTE1 /Users/Shared/HNF2_DZV_dipole_n2.F85 setenv GMCTE2 /Users/Shared/HNF2_DZV_dipole_n2.F86 setenv GMCHEF /Users/Shared/HNF2_DZV_dipole_n2.F87 setenv GMCMOL /Users/Shared/HNF2_DZV_dipole_n2.F88 setenv GMCMOS /Users/Shared/HNF2_DZV_dipole_n2.F89 setenv GMCWGT /Users/Shared/HNF2_DZV_dipole_n2.F90 setenv GMCRM2 /Users/Shared/HNF2_DZV_dipole_n2.F91 setenv GMCRM1 /Users/Shared/HNF2_DZV_dipole_n2.F92 setenv GMCR00 /Users/Shared/HNF2_DZV_dipole_n2.F93 setenv GMCRP1 /Users/Shared/HNF2_DZV_dipole_n2.F94 setenv GMCRP2 /Users/Shared/HNF2_DZV_dipole_n2.F95 setenv GMCVEF /Users/Shared/HNF2_DZV_dipole_n2.F96 setenv GMCDIN /Users/Shared/HNF2_DZV_dipole_n2.F97 setenv GMC2SZ /Users/Shared/HNF2_DZV_dipole_n2.F98 setenv GMCCCS /Users/Shared/HNF2_DZV_dipole_n2.F99 unset echo /Applications/gamess/ddikick.x /Applications/gamess/gamess.Apr112008R1.x HNF2_DZV_dipole_n2 -ddi 1 1 localhost -scr /Users/Shared Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /Applications/gamess/gamess.Apr112008R1.x HNF2_DZV_dipole_n2 ****************************************************** * GAMESS VERSION = 11 APR 2008 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 32 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY R. GOUR, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER EXECUTION OF GAMESS BEGUN Wed Mar 10 15:16:34 2010 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! File created by MacMolPlt 7.2.1 INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE MAXIT=30 MULT=1 $END INPUT CARD> $SYSTEM TIMLIM=525600 MEMORY=1000000 $END INPUT CARD> $BASIS GBASIS=DZV NDFUNC=2 NFFUNC=2 NPFUNC=2 DIFFS=.TRUE. $END INPUT CARD> $SCF DIRSCF=.TRUE. $END INPUT CARD> $STATPT OPTTOL=0.0001 NSTEP=20 $END INPUT CARD> $DATA INPUT CARD>HNF2 INPUT CARD>C1 INPUT CARD>N 7.0 0.00000 -0.61405 -0.16146 INPUT CARD>F 9.0 -1.10210 0.22924 0.04949 INPUT CARD>F 9.0 1.10210 0.22924 0.04949 INPUT CARD>H 1.0 0.00000 -1.19364 0.66470 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=DZV IGAUSS= 0 POLAR=DUNNING NDFUNC= 2 NFFUNC= 2 DIFFSP= F NPFUNC= 2 DIFFS= T SPLIT2= 2.00000000 .50000000 NFFUNC CANNOT EXCEED 1 EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Wed Mar 10 15:16:34 2010 0 WORDS OF DYNAMIC MEMORY USED STEP CPU TIME = .02 TOTAL CPU TIME = .0 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% A fatal error occurred on DDI Process 0. ddikick.x: application process 0 quit unexpectedly. ddikick.x: Fatal error detected. The error is most likely to be in the application, so check for input errors, disk space, memory needs, application bugs, etc. ddikick.x will now clean up all processes, and exit... DDI Process 1: terminated upon request. ddikick.x: Sending kill signal to DDI processes. ddikick.x: Execution terminated due to error(s). unset echo ----- accounting info ----- Wed Mar 10 15:16:37 CST 2010 Files used on the master node P-Chem-IMac-3.local were: -rw-r--r-- 1 student wheel 468 Mar 10 15:16 /Users/Shared/HNF2_DZV_dipole_n2.F05 -rw-r--r-- 1 student wheel 28672 Mar 10 15:16 /Users/Shared/HNF2_DZV_dipole_n2.F10 0.101u 0.154s 0:03.47 7.2% 0+0k 0+8io 0pf+0w