You should first determine how much RAM your system has (e.g., http://www.unixtutorial.org/2008/06/physical-memory-size-in-linux/).
I estimate that a computer or cluster needs greater than 16.5 GB of RAM to perform your calculation. *How RAM was estimated:* 1. In ./siteconfig, the maximum matrix size NMATMAX was "temporarily" changed to a large number 999999 (must be greater than the matrix size found later in step 5) and then lapw1 was recompiled. 2. Initialize the calculation (TAG.struct, TAG.in1, TAG.in2, and no spin-polarization) 3. x lapw0 4. x lapw1 -nmat_only 5. The matrix size was 164586 in the file TAG.nmat_only. In the UG, NMATMAX=10000 ==> 1GB (real). 164568*(1 GB/10000) = 16.4568 GB > On Sun, Oct 14, 2012 at 12:47 PM, Kondaiah Samudrala > <konda.physics at gmail.com> wrote: >> Dear Sir, >> Thank you for reply. While checking grep -e WARNING *.scf, i got below >> error. >> >> grep WARN *.scf >> :WARN : WARNING: RKmax reduced due to NMATMAX >> :ENE : *WARNING** TOTAL ENERGY IN Ry = -3716.32283352 >> :WARN : WARNING: RKmax reduced due to NMATMAX >> :ENE : *WARNING** TOTAL ENERGY IN Ry = -3716.00906001 >> :WARN : WARNING: RKmax reduced due to NMATMAX >> :ENE : *WARNING** TOTAL ENERGY IN Ry = -3715.32997770 >> :WARN : WARNING: RKmax reduced due to NMATMAX >> :ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.08880483 >> :WARN : WARNING: RKmax reduced due to NMATMAX >> :ENE : *WARNING** TOTAL ENERGY IN Ry = -3713.94613786 >> :WARN : WARNING: RKmax reduced due to NMATMAX >> :ENE : *WARNING** TOTAL ENERGY IN Ry = -3713.93614806 >> :WARN : WARNING: RKmax reduced due to NMATMAX >> :ENE : *WARNING** TOTAL ENERGY IN Ry = -3713.92433048 >> >> >> Pls help me >> >> >> with regards >> S.Appalakondaiah > > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121015/ec5664a0/attachment.htm>
