You're right, that's for RKMAX 7. I get 13098 for RKMAX 3 and min-RMT 0.5. So setting NMATMAX to 20000 should fix the problem, if the computer has at least 2 GB of RAM.
On 10/15/2012 11:14 AM, Laurence Marks wrote: > I think you have overestimated a bit, maybe you used 7 in TAG.in1 (the > default) and did not reduce it. With RKMAX 3.0 and min-RMT 0.53 (the > hydrogens) I get 11052. Therefore changing NMATMAX to (for instance) > 13000 should be enough and will fit in most clusters. > > On Mon, Oct 15, 2012 at 11:51 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote: >> 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 >> >> >> > >
