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Re^2: crash after MCSCF in routine DOVESHIFTX: ZIP with files

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


Dear Alex,
here is a ZIP with the requested files.
best regards,
Bernhard


On Tue Mar 28 '17 3:33pm, Alex Granovsky wrote
----------------------------------------------
>Dear Bernhard,

>I'm sorry for delay with my reply. Could you please send me the entire
>input file including $vec group, and also your basis set definition file?

>All the best,
>Alex
>
>
>On Wed Mar 22 '17 0:37am, Bernhard Dick wrote
>---------------------------------------------
>>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
>>  

This message contains the 193 kb attachment
[ B_3.zip ] input, output, and BASIS.LIB


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