<P><IMG SRC=http://mail.knu.ac.kr:80/mail/webmailreconf.public.do?24693608></P>
<DIV STYLE='BACKGROUND-COLOR:#fff'><p>Dear administraters or technicians of WIEN2k,</p><p><br></p><p><br></p><p>Hello. I am an user of WIEN2k v17.1 and now upgraded to 18.2.</p><p><br></p><p><br></p><p>(The specification of my nodes is 2 CPUs with 56 threads in total (Xeon intel E5-2696 series) and CentOS 17.)</p><p><br></p><p>(I had no installation problems for ./siteconfig when I compiled all with intel compilers with mpi, fftw, scalapack, mkl and libxc library.)</p><p><br></p><p><br></p><p>I have a problem of parallel calculation of lapw1 and lapw2 modules through w2web with tunneling of putty.</p><p><br></p><p>(The input text and results are in below.)</p><p><br></p><p>When I tried to calculate my system, it showed constant error about <strong>bad users or permissions</strong> on config file.</p><p><br></p><p>When I check the archives and googles to solve, they said that the problem is in authorizations. So</p><p><br></p><p>1. I already did ssh-keygen command and appending key_authorized but it did not make any difference.</p><p><br></p><p>2. I tried changing authorities of config file by chmod and chown commands but it did not worked. (I could not find different solutions except this.)</p><p><br></p><p>3. I checked the *.error files of testpara1 and 2 results and it just shows nothing but Error without any comments.</p><p><br></p><p><br></p><p>When I tried without parallization for small size system (only 1 job), the calculation worked without problems.</p><p><br></p><p><br></p><p>I also checked testpara of each lapw modules and lapw1 and 2 showed errors.</p><p><br></p><p>It seems lapw1 runs without parallelization and lapw2 does not work.</p><p><br></p><p><br></p><p>I would really appreciated if there has a way how to solve problems.</p><p><br></p><p>I am really thank you for your help in advance.</p><p><br></p><p><br></p><p>(I used just 4 threads for test due to long sentences. Of course I tried using full threads but it did not worked.)</p><p><br></p><p><br></p><p><strong>.machines file</strong></p><p>-----------------------------</p><p>granularity:1<br>1:localhost:4 (I tried my username but it did not worked. I also tried 1:localhost, 1:localhost localhost:1 and 1:localhost 1:localhost)<br>lapw0:localhost:2 localhost:2<br>dstart:localhost:2 localhost:2<br>nlvdw:localhost:2 localhost:2</p><p>------------------------------</p><p><br></p><p><strong>~/.ssh/config</strong></p><p>-------------------------</p><p>Host *</p><p style="margin-left: 2em;">HostName 0.0.0.0 (I also tried my fixed IP but it did not worked)</p><p style="margin-left: 2em;">User localhost</p><p style="margin-left: 2em;">ForwardX11Trusted yes</p><p style="margin-left: 2em;">GatewayPorts yes</p><p style="margin-left: 2em;">GSSAPIAuthentication yes</p><p>-------------------------</p><p><br></p><p><strong>SCF results</strong></p><p>-----------------------------------------------------------------------------------------------------------------------------------------------------</p><pre><p>changing 1.in2c
changing 1.in2_ls
changing 1.in2_st
changing 1.in2_sy
LAPW0 END
[1] Done mpirun -np 4 -machinefile .machine0 /home/User/software/WIEN2K/lapw0_mpi lapw0.def >> .time00
DFTD3 END
<strong>Bad owner or permissions on /home/User/.ssh/config</strong>
[1] + Exit 255 ( $remote $remotemachine "cd $PWD;$t $ttt;rm -f .lock_$lockfile[$p]" ) >> .time1_$loop
cat: .time1_1: No such file or directory
cat: .time1_1: No such file or directory
1.scf1up_1: No such file or directory.
cat: No match.
grep: No match.
grep: No match.
grep: No match.
> stop error</p><p>------------------------------------------------------------------------------------------------------------------------------</p></pre><p><strong>testpara</strong></p><p>------------------------------------------------------------</p><pre>#####################################################
# TESTPARA #
#####################################################
Test: LAPW1 in parallel mode (using .machines)
Granularity set to 1
Extrafine unset
weights: 1
sumw: 1
k-points: 30
klist: 30
machines: localhost
procs: 1
weigh(old): 1
sumw: 1
granularity: 1
weigh(new): 30
Distribution of k-point (under ideal conditions)
will be:
1 : localhost(30) 30k </pre><p>-------------------------------------------------------</p><p><br></p><p><strong>testpara1</strong></p><p>-------------------------------------------------------------</p><pre><p>#####################################################
# TESTPARA1 #
#####################################################
Sun Oct 28 18:12:33 KST 2018
lapw1para is running
30 of 30 (100%) k-points distributed
localhost: running
localhost: not running
localhost: not running
localhost: not running
------------------------------------------------------
</p></pre><p><strong>testpara2</strong></p><p>--------------------------------------------------------------</p><pre>#####################################################
# TESTPARA2 #
#####################################################
Sun Oct 28 18:12:47 KST 2018
lapw2para exited due to an ERROR
Check *.error files
</pre><p>---------------------------------------------------------------</p><p><br></p><p><br></p><p>Sincerely,</p><p><br></p><p>Woohyeon Baek<br></p></DIV>