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