mirror of https://github.com/QMCPACK/qmcpack.git
396 lines
17 KiB
Plaintext
396 lines
17 KiB
Plaintext
----- GAMESS execution script 'rungms' -----
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This job is running on host sven
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under operating system Linux at Wed Feb 17 21:54:24 CST 2016
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Available scratch disk space (Kbyte units) at beginning of the job is
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Filesystem 1K-blocks Used Available Use% Mounted on
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/dev/md0 403987152 307848684 75617048 81% /mnt/stripe
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GAMESS temporary binary files will be written to /mnt/stripe/mdewing/scr
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GAMESS supplementary output files will be written to /mnt/stripe/mdewing/userscr
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Copying input file he.inp to your run's scratch directory...
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Distributed Data Interface kickoff program.
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Initiating 1 compute processes on 1 nodes to run the following command:
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/home/mdewing/data/physics/gamess/gamess/gamess.00.x he
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******************************************************
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* GAMESS VERSION = 5 DEC 2014 (R1) *
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* FROM IOWA STATE UNIVERSITY *
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* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
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* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
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* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
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* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
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* J.COMPUT.CHEM. 14, 1347-1363(1993) *
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**************** 64 BIT LINUX VERSION ****************
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SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
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AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
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CONTRIBUTIONS TO THE CODE:
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IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
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ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
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BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN,
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CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY,
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DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN,
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DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN,
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TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON,
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MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
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TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB,
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PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV
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ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
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IOWA STATE UNIVERSITY:
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JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
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UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
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TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
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KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
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UNIVERSITY OF AARHUS: FRANK JENSEN
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UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
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NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
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UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
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UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
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UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
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UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
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MIE UNIVERSITY: HIROAKI UMEDA
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NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA
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MICHIGAN STATE UNIVERSITY:
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KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
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WEI LI, PIOTR PIECUCH
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UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
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FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
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OLIVIER QUINET, BENOIT CHAMPAGNE
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UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
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INSTITUTE FOR MOLECULAR SCIENCE:
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KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
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UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN
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KYUSHU UNIVERSITY:
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HARUYUKI NAKANO,
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FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
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HIROTOSHI MORI AND EISAKU MIYOSHI
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PENNSYLVANIA STATE UNIVERSITY:
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TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
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SHARON HAMMES-SCHIFFER
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WASEDA UNIVERSITY:
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MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
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TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
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NANJING UNIVERSITY: SHUHUA LI
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UNIVERSITY OF NEBRASKA:
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PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
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UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE
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N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
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MARIA BARYSZ
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UNIVERSITY OF COPENHAGEN: CASPER STEINMANN
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TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
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NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
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EXECUTION OF GAMESS BEGUN Wed Feb 17 21:54:24 2016
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ECHO OF THE FIRST FEW INPUT CARDS -
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INPUT CARD> ! Simple input file for a single helium atom
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INPUT CARD>
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INPUT CARD> ! Default method is RHF
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INPUT CARD> $CONTRL UNITS=bohr RUNTYP=Energy $END
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INPUT CARD>
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INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END
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INPUT CARD>
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INPUT CARD> $DATA
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INPUT CARD>Helium atom
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INPUT CARD>Dnh 2
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INPUT CARD>
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INPUT CARD>He 2.0
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INPUT CARD> $END
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1000000 WORDS OF MEMORY AVAILABLE
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BASIS OPTIONS
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-------------
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GBASIS=STO IGAUSS= 3 POLAR=NONE
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NDFUNC= 0 NFFUNC= 0 DIFFSP= F
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NPFUNC= 0 DIFFS= F BASNAM=
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RUN TITLE
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---------
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Helium atom
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THE POINT GROUP OF THE MOLECULE IS DNH
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THE ORDER OF THE PRINCIPAL AXIS IS 2
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ATOM ATOMIC COORDINATES (BOHR)
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CHARGE X Y Z
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HE 2.0 0.0000000000 0.0000000000 0.0000000000
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INTERNUCLEAR DISTANCES (ANGS.)
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------------------------------
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1 HE
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1 HE 0.0000000
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* ... LESS THAN 3.000
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ATOMIC BASIS SET
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----------------
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THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
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THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
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SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
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HE
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1 S 1 6.3624214 0.154328967295
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1 S 2 1.1589230 0.535328142282
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1 S 3 0.3136498 0.444634542185
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TOTAL NUMBER OF BASIS SET SHELLS = 1
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NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 1
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NUMBER OF ELECTRONS = 2
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CHARGE OF MOLECULE = 0
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SPIN MULTIPLICITY = 1
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NUMBER OF OCCUPIED ORBITALS (ALPHA) = 1
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NUMBER OF OCCUPIED ORBITALS (BETA ) = 1
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TOTAL NUMBER OF ATOMS = 1
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THE NUCLEAR REPULSION ENERGY IS 0.0000000000
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THIS MOLECULE IS RECOGNIZED AS BEING LINEAR,
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ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06
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$CONTRL OPTIONS
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---------------
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SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
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MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
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DFTTYP=NONE TDDFT =NONE
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MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
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PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
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ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =BOHR
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PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
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NPRINT= 7 IREST = 0 GEOM =INPUT
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NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
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INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
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$SYSTEM OPTIONS
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---------------
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REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE).
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DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
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MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
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TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS.
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TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
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PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
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MXSEQ2= 300 MXSEQ3= 150 mem10= 0
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----------------
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PROPERTIES INPUT
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----------------
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MOMENTS FIELD POTENTIAL DENSITY
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IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
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WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
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OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
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IEMINT= 0 IEFINT= 0 IEDINT= 0
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MORB = 0
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EXTRAPOLATION IN EFFECT
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ORBITAL PRINTING OPTION: NPREO= 1 1 2 1
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-------------------------------
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INTEGRAL TRANSFORMATION OPTIONS
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-------------------------------
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NWORD = 0
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CUTOFF = 1.0E-09 MPTRAN = 0
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DIRTRF = F AOINTS =DUP
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----------------------
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INTEGRAL INPUT OPTIONS
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----------------------
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NOPK = 1 NORDER= 0 SCHWRZ= F
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------------------------------------------
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THE POINT GROUP IS DNH, NAXIS= 2, ORDER= 8
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------------------------------------------
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DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
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AG = 1 AU = 0 B3U = 0 B3G = 0 B1G = 0
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B1U = 0 B2U = 0 B2G = 0
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..... DONE SETTING UP THE RUN .....
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STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00%
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********************
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1 ELECTRON INTEGRALS
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********************
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...... END OF ONE-ELECTRON INTEGRALS ......
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STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00%
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-------------
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GUESS OPTIONS
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-------------
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GUESS =HUCKEL NORB = 0 NORDER= 0
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MIX = F PRTMO = F PUNMO = F
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TOLZ = 1.0E-08 TOLE = 1.0E-05
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SYMDEN= F PURIFY= F
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INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
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HUCKEL GUESS REQUIRES 653 WORDS.
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SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
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1 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS).
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1=AG
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...... END OF INITIAL ORBITAL SELECTION ......
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STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00%
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----------------------
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AO INTEGRAL TECHNOLOGY
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----------------------
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S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
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KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
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S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
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KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
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S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
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ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
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SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
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S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
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MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
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--------------------
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2 ELECTRON INTEGRALS
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--------------------
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THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
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STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
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TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89357 WORDS OF MEMORY.
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II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
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TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1
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1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
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...... END OF TWO-ELECTRON INTEGRALS .....
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STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67%
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--------------------------
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RHF SCF CALCULATION
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--------------------------
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NUCLEAR ENERGY = 0.0000000000
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MAXIT = 30 NPUNCH= 2
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EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F
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DENSITY MATRIX CONV= 1.00E-05
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MEMORY REQUIRED FOR RHF ITERS= 30021 WORDS.
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ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
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1 0 0 -2.8077839566 -2.8077839566 0.000000000 0.000000000
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2 1 0 -2.8077839566 0.0000000000 0.000000000 0.000000000
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-----------------
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DENSITY CONVERGED
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-----------------
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TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
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TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
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FINAL RHF ENERGY IS -2.8077839566 AFTER 2 ITERATIONS
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LZ VALUE ANALYSIS FOR THE MOS
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----------------------------------------
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MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%)
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------------
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EIGENVECTORS
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------------
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1
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-0.8760
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AG
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1 HE 1 S 1.000000
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...... END OF RHF CALCULATION ......
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STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67%
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----------------------------------------------------------------
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PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
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----------------------------------------------------------------
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-----------------
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ENERGY COMPONENTS
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-----------------
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WAVEFUNCTION NORMALIZATION = 1.0000000000
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ONE ELECTRON ENERGY = -3.8634968967
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TWO ELECTRON ENERGY = 1.0557129401
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NUCLEAR REPULSION ENERGY = 0.0000000000
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------------------
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TOTAL ENERGY = -2.8077839566
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ELECTRON-ELECTRON POTENTIAL ENERGY = 1.0557129401
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NUCLEUS-ELECTRON POTENTIAL ENERGY = -6.6870232392
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NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000
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------------------
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TOTAL POTENTIAL ENERGY = -5.6313102992
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TOTAL KINETIC ENERGY = 2.8235263426
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VIRIAL RATIO (V/T) = 1.9944245656
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---------------------------------------
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MULLIKEN AND LOWDIN POPULATION ANALYSES
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---------------------------------------
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ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
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1
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2.000000
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1 2.000000
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----- POPULATIONS IN EACH AO -----
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MULLIKEN LOWDIN
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1 HE 1 S 2.00000 2.00000
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----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
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(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
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1
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1 2.0000000
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TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
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ATOM MULL.POP. CHARGE LOW.POP. CHARGE
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1 HE 2.000000 0.000000 2.000000 0.000000
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-------------------------------
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BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
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-------------------------------
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BOND BOND BOND
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ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
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TOTAL BONDED FREE
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ATOM VALENCE VALENCE VALENCE
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1 HE 0.000 0.000 0.000
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---------------------
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ELECTROSTATIC MOMENTS
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---------------------
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POINT 1 X Y Z (BOHR) CHARGE
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0.000000 0.000000 0.000000 0.00 (A.U.)
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DX DY DZ /D/ (DEBYE)
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0.000000 0.000000 0.000000 0.000000
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...... END OF PROPERTY EVALUATION ......
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STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
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580000 WORDS OF DYNAMIC MEMORY USED
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EXECUTION OF GAMESS TERMINATED NORMALLY Wed Feb 17 21:54:24 2016
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DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
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----------------------------------------
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CPU timing information for all processes
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========================================
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0: 0.20 + 0.12 = 0.32
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----------------------------------------
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ddikick.x: exited gracefully.
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----- accounting info -----
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Files used on the master node sven were:
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-rw-rw-r-- 1 mdewing mdewing 186 Feb 17 21:54 /mnt/stripe/mdewing/scr/he.F05
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-rw-rw-r-- 1 mdewing mdewing 180016 Feb 17 21:54 /mnt/stripe/mdewing/scr/he.F08
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-rw-rw-r-- 1 mdewing mdewing 1537840 Feb 17 21:54 /mnt/stripe/mdewing/scr/he.F10
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Wed Feb 17 21:54:27 CST 2016
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0.112u 0.012s 0:03.22 3.7% 0+0k 0+16io 0pf+0w
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