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You should first determine how much RAM your system has (e.g.,
<a class="moz-txt-link-freetext" href="http://www.unixtutorial.org/2008/06/physical-memory-size-in-linux/">http://www.unixtutorial.org/2008/06/physical-memory-size-in-linux/</a>).<br>
<br>
I estimate that a computer or cluster needs greater than 16.5 GB of
RAM to perform your calculation.<br>
<br>
<b>How RAM was estimated:</b><br>
<br>
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.<br>
2. Initialize the calculation (TAG.struct, TAG.in1, TAG.in2, and no
spin-polarization)<br>
3. x lapw0<br>
4. x lapw1 -nmat_only<br>
5. The matrix size was 164586 in the file TAG.nmat_only. <br>
<br>
In the UG, NMATMAX=10000 ==> 1GB (real).<br>
<br>
164568*(1 GB/10000) = 16.4568 GB
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cite="mid:CANkSMZAWMijtvw9oyPL8qM0mBLTRb4XPim+i+pZrQ1ZJ_xTcdA@mail.gmail.com"
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On Sun, Oct 14, 2012 at 12:47 PM, Kondaiah Samudrala
<a class="moz-txt-link-rfc2396E" href="mailto:konda.physics@gmail.com"><konda.physics@gmail.com></a> wrote:
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<pre wrap="">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
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