Re: [Wien] dstart error when run 'init_lapw' from terminal

The reason init_lapw uses "-p" for dstart is likely so that the program can autodetect whether or not dstart should run in serial or parallel mode. As shown below, you should see it runs dstart in serial mode just fine without or with "-p": username@computername:~/wien/test$ ls -l total 60 -r

[Wien] issue in optimised RKmax and kpoint value in Li containing system

Dear Sir,   I saw your few replies but could not find the similar email. Thanks for your detailed reply for my case. Okay sir I will follow your advice regarding the convergence test. Previously I was focusing on the ENE convergence only. My system has some free parameters and I need to optimiz

[Wien] inssue in optimised RKmax and kpoint value in Li containing system

Dear Sir, I saw your few replies but could not find the similar email. Thanks for your detailed reply for my case. Okay sir I will follow your advice regarding the convergence test. Previously I was focusing on the ENE convergence only. My system has some free parameters and I need to optimize t

Re: [Wien] lapw1 and lapw2 not running in parallel

Thank you Laurence for your prompt reply. It works much better this way! Pascal > Le 21 févr. 2018 à 16:14, Laurence Marks a écrit : > > You forgot to include the lines to tell lapw1/lapw2 to run in parallel, e.g. > use: > > 1:node043:12 > lapw0: node043:12 > dstart: node043:12 > nlvdw: nod

Re: [Wien] dstart error when run 'init_lapw' from terminal

21.02.2018 17:55, Hemza KHERIBOT wrote: I'm testing with Wien2k tying to use terminal for initialization I always get this error:  next is dstart >   dstart  -p  (14:44:25) running dstart in single mode STOP DSTART - Error **  dstart crashed! cat: No match. 0.032u 0.002s 0:00.05 60.0%     0+0k

Re: [Wien] lapw1 and lapw2 not running in parallel

You forgot to include the lines to tell lapw1/lapw2 to run in parallel, e.g. use: 1:node043:12 lapw0: node043:12 dstart: node043:12 nlvdw: node043:12 granularity:1 extrafine:1 lapw2_vector_split:4 N.B., unless this is a very big calculation, the "lapw2_vector_split" will get in the way. On Wed,

[Wien] lapw1 and lapw2 not running in parallel

Dear all, I have compiled Wien2K with openmpi 1.6.3, intel fortran 13.0 and FFT 3.3. The scheduler is OAR. It seems to work fine for the example files CoS2 except that lapw1 and lapw2 « refuse » to run in parallel. Here is the dayfile content for the last cycle: cycle 11(Wed Feb 21 15:2

[Wien] dstart error when run 'init_lapw' from terminal

Hi, I'm testing with Wien2k tying to use terminal for initialization I always get this error: next is dstart > dstart -p (14:44:25) running dstart in single mode STOP DSTART - Error ** dstart crashed! cat: No match. 0.032u 0.002s 0:00.05 60.0% 0+0k 0+40io 0pf+0w error: command /home/u