CCL: Problem with EDA in gamess

[Rosana Marques Amorim <amorimrm===superig.com.br>]

Thomas,

 

This usually is a kind of problem relating to insufficient memory. This happens a lot with me. I solved this issue, in my case, increasing the number of available mem in MWORDS and in MEMDDI ($SYSTEM MWORDS=3000 TIMLIM=6000.0 MEMDDI=5000 $END) and writting the integrals in the disk, if you have space in your disk ($SCF DIRSCF=.False. DAMP=.True. DMPCUT=1.0 DIIS=.TRUE. $END).

 

God luck,

Rosana Amorim

2013/6/17 Thomas Vent-Schmidt thomas.vent-schmidt+/-ac.uni-freiburg.de <owner-chemistry[a]ccl.net>

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



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