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
mats...@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
mats...@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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