[Wien] Hybrid Test on MgO
Paul Fons
paul-fons at aist.go.jp
Thu Mar 19 01:26:18 CET 2015
As suggested I have calculated a hybrid functional for the MgO primitive cell.
My .machines file was
#
lapw0:localhost:2
8:localhost:2
8:draco-ib:2
granularity
extrafine:1
and my MgO.inhf file looks like
0.25 alpha
T screened (T) or unscreened (F)
0.165 lambda
9 nband
6 gmax
3 lmaxe
3 lmaxv
1d-3 tolu
For the regular PBE calculation (just run_lapw -p -in1new 2), a SCF loop took about 15 seconds. For the hybrid calculation with options “run_lapw -hf -p -in1new 2”, with the above case.inhf file (screening off), the calculation on the same structure took about 90 seconds/SCF loop, making the hybrid calculations about a factor of six slower.
I encountered no errors with this run unlike my attempts with the 96 atom system. In response to the question asked about the size of aCGT.weighf, the size of the file was 117,020 bytes.
Best wishes,
Paul Fons
> On Mar 13, 2015, at 11:37 PM, tran at theochem.tuwien.ac.at wrote:
>
> What is the size of aCGT.weighhf? Is it empty?
>
> Also, before continuing further with your big system, it would be
> interesting to know if the same problem occurs with a very small system
> like MgO (on same machine and in MPI mode).
>
> Anyway, I still think that it is hopeless to apply hybrid functionals on
> such a big system.
>
> F. Tran
>
>
> On Fri, 13 Mar 2015, Paul Fons wrote:
>
>> I attempted to run a SCF loop using a hybrid functional and have run into some problems. In my earlier try I had a incorrectly specified .machines file now I have addressed this problem. I also changed the SCRATCH environment variable to “./“ so that it points to the main directory for the calculation. I have run a PBE SCF loop to normal terminal for an amorphous cluster of 96 atoms of Cu-Ge-Te. I then ran the init_hf script and after setting the number of bands to 770 for my 1526 electron system, I set the MP grid to 2x2x2 for a total of four k-points. I then ran the command "run_lapw -hf -p -in1new 2”. The SCF loop ran through lapw0, lapw1, lapw2, core, and then crashed at the program hf. The MPI processes upon crashing reported the following error:
>>
>> forrtl: severe (67): input statement requires too much data, unit 26, file /usr/local/share/wien2k/Fons/aCGT/aCGT.weighhf
>>
>> I have no idea why the program failed this time. I am using the Intel compiler (15) and the Intel MPI environment (e.g. mpiexec.hydra) to launch parallel programs as can be seen in the “parallel_options” file. The only *.error files are those like “hf_1.error” to “hf_4.error” which contain the not particularly useful information “error in hf”. So the error occurred in the routine “hf”. I would be most grateful for any advice as to what to try next. I have included what I hope is relevant debugging information below.
>>
>>
>> My parallel_options files (in all nodes) are
>>
>>
>> matstud at gemini.a04.aist.go.jp:~/Wien2K>cat parallel_options setenv TASKSET "no"
>> setenv USE_REMOTE 0
>> setenv MPI_REMOTE 0
>> setenv WIEN_GRANULARITY 1
>> setenv WIEN_MPIRUN "mpiexec.hydra -n _NP_ -machinefile _HOSTS_ _EXEC_"
>>
>>
>> My .machines files is as follows:
>>
>>
>> lapw0:localhost:12
>> 1:localhost:12
>> 1:localhost:12
>> 1:draco-ib:12
>> 1:draco-ib:12
>> granularity:1
>> extrafine:1
>>
>>
>>
>> CONTENTS of :parallel
>>
>> -----------------------------------------------------------------
>> starting parallel lapw1 at Thu Mar 12 14:25:13 JST 2015
>> localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost(1) 25254.539u 519.601s 35:44.50 1201.8% 0+0k 8+882304io 0pf+0w
>> localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost(1) 24889.112u 585.238s 35:41.95 1189.3% 0+0k 0+719488io 0pf+0w
>> draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib(1) 0.034u 0.021s 32:40.68 0.0% 0+0k 0+0io 0pf+0w
>> draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib(1) 0.035u 0.017s 32:39.14 0.0% 0+0k 0+0io 0pf+0w
>> Summary of lapw1para:
>> localhost k=0 user=0 wallclock=0
>> draco-ib k=0 user=0 wallclock=0
>> <- done at Thu Mar 12 15:01:00 JST 2015
>> -----------------------------------------------------------------
>> -> starting Fermi on gemini.a04.aist.go.jp at Thu Mar 12 15:28:19 JST 2015
>> -> starting parallel lapw2c at Thu Mar 12 15:28:20 JST 2015
>> localhost 389.940u 7.565s 0:36.04 1102.9% 0+0k 718416+253704io 0pf+0w
>> localhost 347.944u 5.749s 0:31.67 1116.7% 0+0k 718528+199776io 0pf+0w
>> draco-ib 0.029u 0.026s 0:33.86 0.1% 0+0k 8+0io 0pf+0w
>> draco-ib 0.032u 0.020s 0:33.80 0.1% 0+0k 8+0io 0pf+0w
>> Summary of lapw2para:
>> localhost user=737.884 wallclock=67.71
>> draco-ib user=0.061 wallclock=67.66
>> <- done at Thu Mar 12 15:28:57 JST 2015
>> -> starting sumpara 4 on gemini.a04.aist.go.jp at Thu Mar 12 15:28:58 JST 2015
>> <- done at Thu Mar 12 15:29:27 JST 2015
>> -----------------------------------------------------------------
>> -> starting parallel hfc at Thu Mar 12 15:29:35 JST 2015
>> ** HF crashed at Thu Mar 12 15:29:40 JST 2015
>> ** check ERROR FILES!
>> ————————————————————————————————
>>
>>
>>
>> DAYFILE
>>
>> matstud at libra.a04.aist.go.jp:/usr/local/share/wien2k/Fons/aCGT>cat aCGT.dayfile
>>
>> Calculating aCGT in /usr/local/share/wien2k/Fons/aCGT
>> on gemini.a04.aist.go.jp with PID 46746
>> using WIEN2k_14.2 (Release 15/10/2014) in /home/matstud/Wien2K
>>
>>
>> start (Thu Mar 12 11:22:09 JST 2015) with lapw0 (40/99 to go)
>>
>> cycle 1 (Thu Mar 12 11:22:09 JST 2015) (40/99 to go)
>>
>>> lapw0 -grr -p (11:22:09) starting parallel lapw0 at Thu Mar 12 11:22:09 JST 2015
>> -------- .machine0 : 12 processors
>> 745.365u 3.350s 1:05.09 1150.2% 0+0k 144+796936io 0pf+0w
>>> lapw0 -p (11:23:14) starting parallel lapw0 at Thu Mar 12 11:23:15 JST 2015
>> -------- .machine0 : 12 processors
>> 620.682u 2.669s 0:54.15 1151.1% 0+0k 40+203264io 0pf+0w
>>> lapw1 -c (11:24:09) 20736.270u 146.444s 3:01:03.72 192.2% 0+0k 11992+5913840io 0pf+0w
>>> lapw1 -p -c (14:25:13) starting parallel lapw1 at Thu Mar 12 14:25:13 JST 2015
>> -> starting parallel LAPW1 jobs at Thu Mar 12 14:25:13 JST 2015
>> running LAPW1 in parallel mode (using .machines)
>> 4 number_of_parallel_jobs
>> localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost(1) 25254.539u 519.601s 35:44.50 1201.8% 0+0k 8+882304io 0pf+0w
>> localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost(1) 24889.112u 585.238s 35:41.95 1189.3% 0+0k 0+719488io 0pf+0w
>> draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib(1) 0.034u 0.021s 32:40.68 0.0% 0+0k 0+0io 0pf+0w
>> draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib(1) 0.035u 0.017s 32:39.14 0.0% 0+0k 0+0io 0pf+0w
>> Summary of lapw1para:
>> localhost k=0 user=0 wallclock=0
>> draco-ib k=0 user=0 wallclock=0
>> 50150.035u 1107.587s 35:46.80 2387.6% 0+0k 72+1603320io 0pf+0w
>>> lapw2 -c (15:01:00) 1728.441u 186.944s 27:18.21 116.9% 0+0k 5749640+254352io 0pf+0w
>>> lapw2 -p -c (15:28:18) running LAPW2 in parallel mode
>> localhost 389.940u 7.565s 0:36.04 1102.9% 0+0k 718416+253704io 0pf+0w
>> localhost 347.944u 5.749s 0:31.67 1116.7% 0+0k 718528+199776io 0pf+0w
>> draco-ib 0.029u 0.026s 0:33.86 0.1% 0+0k 8+0io 0pf+0w
>> draco-ib 0.032u 0.020s 0:33.80 0.1% 0+0k 8+0io 0pf+0w
>> Summary of lapw2para:
>> localhost user=737.884 wallclock=67.71
>> draco-ib user=0.061 wallclock=67.66
>> 753.258u 15.562s 1:08.22 1126.9% 0+0k 2229568+654112io 0pf+0w
>>> lcore (15:29:27) 4.166u 0.370s 0:06.35 71.3% 0+0k 8+69416io 0pf+0w
>>> hf -p -c (15:29:34) running HF in parallel mode
>> ** HF crashed!
>> 0.987u 2.750s 0:06.26 59.5% 0+0k 1208+1344io 19pf+0w
>> error: command /home/matstud/Wien2K/hfcpara -c hf.def failed
>>
>>> stop error
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Dr. Paul Fons
Senior Research Scientist
Functional Nano-phase-change Research Team
Nanoelectronics Research Institute
National Institute for Advanced Industrial Science & TechnologyMETI
AIST Central 4, Higashi 1-1-1Tsukuba, Ibaraki JAPAN 305-8568
tel. +81-298-61-5636fax. +81-298-61-2939
email: paul-fons at aist.go.jp <mailto:paul-fons at aist.go.jp>
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