From owner-chemistry@ccl.net Mon Jun 17 15:56:00 2013 From: "Thomas Vent-Schmidt thomas.vent-schmidt+/-ac.uni-freiburg.de" To: CCL Subject: CCL: Problem with EDA in gamess Message-Id: <-48836-130617145745-25045-bARjbiva4s67q5T1eBU1EA[A]server.ccl.net> X-Original-From: "Thomas Vent-Schmidt" Date: Mon, 17 Jun 2013 14:57:44 -0400 Sent to CCL by: "Thomas Vent-Schmidt" [thomas.vent-schmidt[]ac.uni-freiburg.de] Hello I have some problems with an EDA analysis using the Gamess-US program. The job is killed without any special error message in the first orbital localisation part (see output below). I also included the input. I use the aug-cc-pVTZ basis sets for fluorine and hydrogen and the Stuttgart RSc 1997 ECP basis for uranium but I also tried a all-electron basis set which results in the same error. Input: $CONTRL SCFTYP=UHF DFTTYP=B3LYP MULT=5 PP=Read RunTYP=EDA Coord=ZMT $END $CONTRL MAXIT=200 QMTTOL=3.0E-07 $END $CONTRL LOCAL=BOYS $END $INTGRL NINTMX=2000 $END $TRANS MPTRAN=2 CUTTRF=1E-07 $END $SCF Shift=.t. DIIS=.t. $End ! $DFT Method=Grid SWOFF=1.0E03 SWITCH=1.00E01 $END $system MWords=1000 $end $guess guess=hcore $end $basis EXTFIL=.true. GBASIS=avtzbasi $End $lmoeda supbas=.f. matom(1)=2,1 mcharg(1)=0,0 mmult(1)=4,2 $end $data HUF C1 U H 1 uh F 1 uf 2 huf uh= 2.0557 uf= 2.0637 huf= 101.4622 $end $ecp U-ECP GEN 60 4 1 ----- g-ul potential ----- -60.129989580 2 12.804088440 2 ----- s-ul potential ----- 536.516627780 2 16.414038690 60.129989580 2 12.804088440 2 ----- p-ul potential ----- 169.544924650 2 9.060556060 60.129989580 2 12.804088440 2 ----- d-ul potential ----- 142.615598370 2 8.831831980 60.129989580 2 12.804088440 2 ----- f-ul potential ----- 60.393076020 2 7.018516290 60.129989580 2 12.804088440 H:none F:none $END Output:(Error part) ...... END OF UHF CALCULATION ...... STEP CPU TIME = 99.92 TOTAL CPU TIME = 110.4 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 116.2 SECONDS, CPU UTILIZATION IS 95.00% --------------------------------------- EDMISTON-RUEDENBERG ENERGY LOCALIZATION --------------------------------------- C.EDMISTON AND K.RUEDENBERG, REV.MOD.PHYS. 35, 457-465 (1963) ***** ALPHA ORBITAL LOCALIZATION ***** -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 0 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 18 TOTAL NUMBER OF MOLECULAR ORBITALS = 18 TOTAL NUMBER OF ATOMIC ORBITALS = 130 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-07 AO INTEGRALS WILL BE READ IN FROM DISK... # OF WORDS AVAILABLE = 995113683 # OF WORDS NEEDED = 20017862 FOR IN MEMORY TRANSFORMATION FOR THE SEGMENTED TRANSFORMATION: MINIMUM= 1199712 WORDS FOR 1 MOLECULAR ORBITAL PER PASS MAXIMUM= 20017862 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS ( 1106950 EXTRA WORDS WOULD INCLUDE AN EXTRA ORBITAL/PASS) SEGMENTED PARTIAL TRANSFORMATION WILL USE 20017862 WORDS, DISTRIBUTING 1 PASSES EACH CONTAINING 18 ORBITALS OVER 1 PROCESSORS. CHOOSING OUT-OF-MEMORY BIN-SORT TRANSFORMATION... # PASSES = 1 # WORDS USED = 20020049 OPENING FILE DASORT WITH 2187 LOGICAL RECORDS OF 8515 WORDS WITH A MAXIMUM OF 10935 PHYSICAL RECORDS OF 2048 WORDS ddikick.x: application process 0 quit unexpectedly. ddikick.x: Sending kill signal to DDI processes. ddikick.x: Execution terminated due to error(s). ----- accounting info ----- Files used on the master node seb12 were: -rw------- 1 tgaisser users 1,2K 3. Nov 00:19 /var/tmp/gamess/huf.F05 -rw------- 1 tgaisser users 141M 3. Nov 00:19 /var/tmp/gamess/huf.F08 -rw------- 1 tgaisser users 1,4K 3. Nov 00:21 /var/tmp/gamess/huf.F09 -rw------- 1 tgaisser users 7,4M 3. Nov 00:21 /var/tmp/gamess/huf.F10 -rw------- 1 tgaisser users 14M 3. Nov 00:21 /var/tmp/gamess/huf.F20 Di 3. Nov 00:21:33 CET 2009 0.118u 0.092s 2:05.03 0.1% 0+0k 1000+104io 6pf+0w Has anyone an idea what`s wrong? Thanks a lot M.Sc. Thomas Vent-Schmidt AK Riedel Universitt Freiburg Institut fr Anorganische und Analytische Chemie Albertstr. 21 D-79104 Freiburg Tel. ++49(0)761/203-6125