<div dir="ltr"><div class="gmail_attr">Dear Sir,</div><div class="gmail_attr">Greetings!</div><div class="gmail_attr">I am using <b>wien2k_18 with i3 processor (4 cores) Laptop</b> and calculating electronic properties using <b>hf potential in parallel mode with non reduced k mash</b> of 550 k points. I got following dayfile for cycle 1 of this calculation:</div><div class="gmail_attr">----------------------------------------------------------------------------------------------------------</div><pre>cycle 1 (Sat Aug 24 23:03:32 IST 2019) (40/99 to go)
> lapw0 -grr -p (23:03:32) starting parallel lapw0 at Sat Aug 24 23:03:32 IST 2019
-------- .machine0 : processors
<b>running lapw0 in single mode</b>
9.8u 0.0s 0:10.11 98.4% 0+0k 3560+2824io 7pf+0w
> lapw0 -p (23:03:42) starting parallel lapw0 at Sat Aug 24 23:03:42 IST 2019
-------- .machine0 : processors
<b>running lapw0 in single mode</b>
<b>:WARNING: VX .gt. +1.0 6464.92409732206 13.9828285722624 </b>
6.0u 0.0s 0:06.08 99.8% 0+0k 0+824io 0pf+0w
> lapw1 -p -c (23:03:48) starting parallel lapw1 at Sat Aug 24 23:03:48 IST 2019
-> starting parallel LAPW1 jobs at Sat Aug 24 23:03:48 IST 2019
running LAPW1 in parallel mode (using .machines)
4 number_of_parallel_jobs
localhost(8) 8.5u 0.2s 0:10.24 85.9% 0+0k 200+48832io 1pf+0w
localhost(7) 8.3u 0.2s 0:10.09 85.7% 0+0k 0+42288io 0pf+0w
localhost(7) 8.3u 0.2s 0:09.65 89.2% 0+0k 0+42896io 0pf+0w
localhost(7) 8.4u 0.2s 0:10.73 81.2% 0+0k 0+42472io 0pf+0w
<b>Summary of lapw1para:
localhost k=29 user=33.5 wallclock=40.71</b>
34.1u 1.2s 0:12.48 283.3% 0+0k 216+177112io 2pf+0w
> lapw2 -fermi -c (23:04:02) 0.1u 0.0s 0:00.10 100.0% 0+0k 0+2440io 0pf+0w
> lapw2 -p -c (23:04:02) running LAPW2 in parallel mode
localhost 0.7u 0.0s 0:00.87 96.5% 0+0k 0+824io 0pf+0w
localhost 0.7u 0.0s 0:00.86 90.6% 0+0k 0+720io 0pf+0w
localhost 0.7u 0.0s 0:00.85 90.5% 0+0k 0+720io 0pf+0w
localhost 0.6u 0.0s 0:00.74 93.2% 0+0k 0+720io 0pf+0w
<b>Summary of lapw2para:</b>
<b>localhost user=2.7 wallclock=3.32</b>
3.1u 0.4s 0:02.56 141.4% 0+0k 232+6488io 1pf+0w
> lcore (23:04:04) 0.0u 0.0s 0:00.06 66.6% 0+0k 216+1808io 1pf+0w
> hf -mode1 -p -c (23:04:05) running HF in parallel mode
localhost 11519.0u 48.3s 3:21:07.82 95.8% 0+0k 1104+3392io 7pf+0w
localhost 10668.4u 45.8s 3:06:41.43 95.6% 0+0k 200+3016io 1pf+0w
localhost 10693.2u 48.1s 3:06:53.42 95.7% 0+0k 8+3040io 0pf+0w
localhost 10782.2u 55.1s 3:08:35.84 95.7% 0+0k 8+3032io 0pf+0w
<b>Summary of hfpara:</b>
<b>localhost user=43662.8 wallclock=761</b>
43663.3u 197.6s 3:21:09.62 363.4% 0+0k 3224+24968io 16pf+0w
> lapw2 -hf -p -c (02:25:14) running LAPW2 in parallel mode
localhost 0.6u 0.0s 0:00.74 97.2% 0+0k 0+824io 0pf+0w
localhost 0.6u 0.0s 0:00.68 97.0% 0+0k 0+720io 0pf+0w
localhost 0.6u 0.0s 0:00.65 95.3% 0+0k 0+720io 0pf+0w
localhost 0.5u 0.0s 0:00.63 88.8% 0+0k 0+720io 0pf+0w
<b>Summary of lapw2para:
localhost user=2.3 wallclock=2.7</b>
2.7u 0.3s 0:02.38 128.1% 0+0k 0+4320io 0pf+0w
> lcore (02:25:17) 0.0u 0.0s 0:00.04 75.0% 0+0k 0+1808io 0pf+0w
> mixer (02:25:17) 0.0u 0.0s 0:00.15 40.0% 0+0k 3640+1672io 13pf+0w
:ENERGY convergence: 0 0.0001 .1745377450000000
:CHARGE convergence: 0 0.0000 .1056782 </pre><div class="gmail_attr">ec cc and fc_conv 0 1 1 </div><div class="gmail_attr">---------------------------------------------------------------------------------------------------------</div><div class="gmail_attr"><br></div><div class="gmail_attr"><b>I have following queries:</b></div><div class="gmail_attr"><br></div><div class="gmail_attr"><u><b>1.</b> As we can see that a warning <b>(WARNING: VX .gt. +1.0 6464.92409732206 13.9828285722624) </b>is appear here, which increase in every next cycle. I want to know why do this appear here? And what is its effect on our results?</u></div><div class="gmail_attr"><u><b>2.</b> Also we can see that <b>lapw0 starts in single mode</b>, while I used following .machine file for parallel execution:</u></div><div class="gmail_attr">---------------------------------------------------------------------------------------------------------</div><div class="gmail_attr"># .machines is the control file for parallel execution. Add lines like</div><div class="gmail_attr">#<br># speed:machine_name<br># <br># for each machine specifying there relative speed. For mpi parallelization use<br>#<br># speed:machine_name:1 machine_name:1<br># lapw0:machine_name:1 machine_name:1<br>#<br># further options are:<br>#<br># granularity:number (for loadbalancing on irregularly used machines)<br># residue:machine_name (on shared memory machines)<br># extrafine (to distribute the remaining k-points one after the other)<br>#<br># granularity sets the number of files that will be approximately<br># be generated by each processor; this is used for load-balancing.<br># On very homogeneous systems set number to 1<br># if after distributing the k-points to the various machines residual<br># k-points are left, they will be distributed to the residual-machine_name. <br># <br>100:localhost<br>100:localhost<br>100:localhost<br>100:localhost<br>granularity:1<br>extrafine:1<br></div><div class="gmail_attr">---------------------------------------------------------------------------------------------------------</div><div class="gmail_attr"><b>3.</b> Is there any problem in editing .machine file for parallel calculation, so that lapw0 could start in parallel mode? Or is any other best suitable method available for editing .machine file for parallel calculations? </div><div class="gmail_attr"><b>4.</b> I got following summaries in dayfile:</div><div class="gmail_attr"><b>Summary of lapw1para:</b></div><pre><b> localhost k=29 user=33.5 wallclock=40.71</b></pre><pre><b>Summary of lapw2para:</b>
<b>localhost user=2.7 wallclock=3.32</b></pre><pre> <b>Summary of hfpara:</b>
<b>localhost user=43662.8 wallclock=76</b></pre><pre><b>Summary of lapw2para:
localhost user=2.3 wallclock=2.7</b></pre><pre>What is meaning of "user" and "wallclock" here, as it also changes in each summary?</pre><div class="gmail_attr"><br></div><div class="gmail_attr">Best Regards</div><div class="gmail_attr">Peeyush Kumar Kamlesh</div></div>