CCL: Problem with EDA in gamess
- From: "Thomas Vent-Schmidt"
<thomas.vent-schmidt.[A].ac.uni-freiburg.de>
- Subject: CCL: Problem with EDA in gamess
- 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