Hi,
I am trying to do CP-corrected optimization using rimp2 method of the CC2 module in Turbomole6.0. Firstly, I used the jobbsse -setup option to generate *_ghosts, monomer_* and supermol subdirectory, then I checked numbers of frozen orbital in the *_ghosts subdirectory. Then I do "jobbsse -ri -level cc2 -c 300 -opt >jobex.out" calculation. But there is a error occured:
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Error in DFT/SCF step... please check:supermol/dscf.out.supermol
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internal module stack:
------------------------
bsseenergy
========================
DFT/SCF did not converge!!! Please check!
bsseenergy ended abnormally
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Then I checked the supermol/dscf.out.supermol file, it is:
STARTING dscf ON 8 PROCESSORS!
RUNNING PROGRAM /export/apps/TURBOMOLE60/bin/em64t-unknown-linux-gnu_mpi/dscf_mpi.
PLEASE WAIT UNTIL dscf HAS FINISHED.
Look for the output in slave1.output.
NOTE: the number of nodes in your machine list:
125091_hosts
is LOWER than the number of nodes requested
PARNODES has been set to 8
PARNODES will be ignored - change your machine file
to use more nodes. Remember to add a node with several CPUs
multiple times to your machine file (one line = one CPU)
Calculation will continue on 0 CPUs
MACHINEFILE is 125091_hosts
No file slave1.output found?
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But when I checked the machine file , it included 8 nodes.
What's the matter? Could anyone give some suggestions?
Thanks!