Author Topic: ricc2 frequency problems  (Read 4812 times)

jbaltrus

  • Full Member
  • ***
  • Posts: 71
  • Karma: +0/-0
ricc2 frequency problems
« on: December 26, 2012, 11:57:11 PM »
I must say that while efficiency of ricc2 module is stagerring, usage is unbearable, mostly due to my little understanding of how these scripts work. And there are many, too many, if you ask me. But to the point where my problem is:

I am trying to run mp2 optimization plus frequencies with ricc2 module. I setup something like this in turbo file with mpi setup

dscf>dscf.out

jobex -c 500 -energy 7 -gcart 4 -statpt -level cc2

cat $PE_HOSTFILE |
while read line
do
    echo $line | awk '{print $1, $2}' |
    while read host procs
    do
        count=0
        while [ $count -lt $procs ]
        do
            echo $host >> $TMPDIR/turbomole.hosts
            ((count++))
        done
    done
done

NumForce -mfile $TMPDIR/turbomole.hosts > numforce.out -level cc2

I am getting problems during the frequency calculations. In one job, I am getting this during the initial gradient calculation before the separate displacements

                                               
      1       1         3.30     0.29E+00  (  1)    0.00E+00
      2       1         2.38     0.10E+00  (  1)    0.99E-31
 ================================== I/O error =================================
 I/O module:    cc3idxwrite
 last action:   writing to direct access file
 unit:                    17
 I/O status:              38
 filename:      /nfsscratch/ricc2conf1/CCGAI_RSPI.001
 internal status: used
 internal filename:/nfsscratch/ricc2conf1/CCGAI_RSPI.001
 access:        DIRECT
 form:          UNFORMATTED
 record length:        14000
 next record:          23880


     --------------------------------------------------------------
      status report for the unit numbers 0 - 99:
     --------------------------------------------------------------
      unit(s)  status     access        form          file name
     --------------------------------------------------------------
       0       connected  SEQUENTIAL    FORMATTED     "stderr"
       1 -  4  free
       5       connected  SEQUENTIAL    FORMATTED     "stdin"
       6       connected  SEQUENTIAL    FORMATTED     "stdout"
       7 - 13  free
      14       connected  SEQUENTIAL    FORMATTED     "/Users/jbaltrus/Brilman/amines_CO2/Dipropylamine_TMOLE/numforce/statistics.ricc2"
      15 - 16  free
      17       connected  DIRECT        UNFORMATTED   "/nfsscratch/ricc2conf1/CCGAI_RSPI.001"
      18       connected  DIRECT        UNFORMATTED   "/nfsscratch/ricc2conf1/CCTRSAORSP"
      19       connected  DIRECT        UNFORMATTED   "/nfsscratch/ricc2conf1/CPHF_BIJ_INTEA"
      20 - 99  free
     --------------------------------------------------------------


 ==============================================================================

 
 ========================
  internal module stack:
 ------------------------
    ricc2
    cc_rspdrv
    cc_rspden
    cc_rirelden
    cc_relden
    cc_linsol
    cc_rhtr
    cc_jgh1
 ========================

 I/O-error
 ricc2 ended abnormally

in the second job I am getting it succesfully iterating through the displacements but then in the final aoforce.out file I am getting

 $hessian : could not find file <hessian> !
 
 MODTRACE: no modules on stack

  HSSRD : error reading $hessian !
 force ended abnormally

while within the displacemen file I am getting this


      The semi-canonical algorithm will be used for densities
did not find file:"/nfsscratch/CC_TRMOSAO"
 Error while opening file: /nfsscratch/CC_TRMOSAO
 ================================== I/O error =================================
 I/O module:    open_da
 last action:   open direct access file /nfsscratch/CC_TRMOSAO
 unit:                    17
 I/O status:               0
 internal status: used
 internal filename:/nfsscratch/CC_TRMOSAO
 file is not yet open
 intended record length:         3872


     --------------------------------------------------------------
      status report for the unit numbers 0 - 99:
     --------------------------------------------------------------
      unit(s)  status     access        form          file name
     --------------------------------------------------------------
       0       connected  SEQUENTIAL    FORMATTED     "stderr"
       1 -  4  free
       5       connected  SEQUENTIAL    FORMATTED     "stdin"
       6       connected  SEQUENTIAL    FORMATTED     "stdout"
       7 - 13  free
      14       connected  SEQUENTIAL    FORMATTED     "/Users/jbaltrus/test/test/numforce/KraftWerk/p004/statistics.ricc2"
      15 - 99  free
     --------------------------------------------------------------


 ==============================================================================

 
 ========================
  internal module stack:
 ------------------------
    ricc2
    cc_rspdrv
    cc_1int
 ========================

 I/O-error
 ricc2 ended abnormally
/Users/jbaltrus/test/test/numforce/KraftWerk/p004

it all looks random disk access at random timings, I can;t make any sense of it, any help would be appreciated


uwe

  • Global Moderator
  • Hero Member
  • *****
  • Posts: 511
  • Karma: +0/-0
Re: ricc2 frequency problems
« Reply #1 on: January 16, 2013, 10:25:23 AM »
Hello,

after running jobex, did you remove $tmpdir from the control file? If not, several (almost) identical jobs will run at the same time on the same machine using the same directory for scratch files (which partly have the same name).

Regards,

Uwe