My system now is operating 50 atoms,the calculation method is rimp2/TZVPP and the process is 4.
How can I set my computer's memory and disk size?Or is there any other way to make my cluster operate normally?
In addition,I am confronted with these problems in job.1:
upper limit for coordinate changes = 0.3000
interpolation/extrapolation has been enabled
display optimization statistics for the last 5 cycles
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relaxation of NUCLEAR COORDINATES in cartesian space
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reading data block $coord from file <coord>
<getgrd> : data group $grad is missing
cannot find any information which may be used to optimize geometry ...
MODTRACE: no modules on stack
so long GRANAT !
relax ended abnormally
relax step ended abnormally
next step = relax
"job.1" 191L, 4831C
Then, the system warns " GEO_OPT_FAILED ".
Can you help me?
Thanks for you.