[Wien] Update on hybrid troubles

Paul Fons paul-fons at aist.go.jp
Fri Mar 13 09:44:38 CET 2015 

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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