Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



crash after MCSCF in routine DOVESHIFTX

Bernhard Dick
bernhard.dick@chemie.uni-regensburg.de


Dear Alex,
I get a crash of an MCSCF run with the error message

Fatal error in DOVESHIFTX, error code =        -1

immediately after the printout of the " DENSITY MATRIX OVER CANONICALIZED ACTIVE MO-S". The next part of the output should be
         -----------------------
         -MCHF- NATURAL ORBITALS
         -----------------------
...

The error is reproducible with this particular input. However, I have successfully run two other rather similar jobs (only singlets instead of triplets, and different ISTSYM). Here is the command line part of the input:

$SYSTEM TIMLIM=60000 MWORDS=200 MKLNP=2 NP=4 $END
$CONTRL SCFTYP=MCSCF RUNTYP=ENERGY EXETYP=RUN MULT=3 ICHARG=0
 MAXIT=200 COORD=UNIQUE fstint=.t. gencon=.t. inttyp=hondo icut=11
 NZVAR=0 MPLEVL=2 NOSYM=0 D5=.T. $END
$BASIS GBASIS=cc-pvdz extfil=.t. $END
$STATPT METHOD=GDIIS NSTEP=30 NOREG=5 HSSEND=.F. $END
$MOORTH nostf=1 nozero=1 syms=1 symden=1 symvec=1 $end
$SCF DIRSCF=.TRUE. DIIS=.TRUE. $END
$MCSCF CISTEP=GUGA fullnr=.F.  MAXIT=50 MINMEM=.T.
  fors=.t. acurcy=1d-7 engtol=1d-12 $END
$DRT GROUP=C2 ISTSYM=2 NMCC=63 NDOC=5 NALP=2 NVAL=5 FORS=.T. $END
$trans dirtrf=.t. $end
$GUGDM2 wstate(1)=1  cutoff=1d-12 $end
$GUGDIA ITERMX=2000 NSTATE=1 cvgtol=1d-7 $END
$gugem pack2=.t. cutoff=1d-12 $end
$XMCQDPT EDSHFT=0.02 ISTSYM=2 KSTATE(1)=1 $END
$GUESS GUESS=MOREAD NORB=75  $END

This is what Firefly says about the Computer:

Intel Core2/ Win32  Firefly version running under Windows NT
Running on Intel CPU:  Brand ID  0, Family  6, Model  23, Stepping 10
CPU Brand String    :  Intel(R) Core(TM)2 Quad CPU    Q9400  @ 2.66GHz
CPU Features        :  x87 FPU, CMOV, MMX, SSE, SSE2, SSE3, SSSE3, SSE4.1, MWAIT, EM64T
Data cache size     :  L1 32 KB, L2 3072 KB, L3     0 KB
max    # of   cores/package :   4
max    # of threads/package :   4
max     cache sharing level :   2
Operating System successfully passed SSE support test.

and somewhat later:

This job is executing on     1 unique host(s)
Minimum number of processes per host is:    1
Maximum number of processes per host is:    1

On master's host, detected    4 CPU core(s) in aggregate

DGEMM will use                                   2 threads.

Matrix diagonalization and inversion will use    2 threads.

SMP/multicore aware parts of program will use    4 threads.

Creating thread pool to serve up to            128 threads.

Activating Call64 option.

The two successful runs used the same computer. I am not so familiar with the MKLNP and NP parameters, I usually use parallel run with P2P, but I wanted to try XMCQDPT, and that does apparently not run parallel.

best regards,
Bernhard
 


[ Previous ] [ Next ] [ Index ]           Wed Mar 22 '17 0:37am
[ Reply ] [ Edit ] [ Delete ]           This message read 202 times