[Wien] [please pay attention] query for mpi job file

[Lyudmila Dobysheva]

18.01.2017 22:35, Dr. K. C. Bhamu wrote:
 > On Tue, Jan 17, 2017 at 10:50 PM, Dr. K. C. Bhamu 
<kcbhamu85 at gmail.com> <mailto:kcbhamu85 at gmail.com>> wrote:

I do not use mpi, only simple parallelization over k-points, so I will 
answer only some of your questions.
 >     (1) is it ok with mpiifort or mpicc or it should have mpifort or 
mpicc??

I do not know and I even do not understand the question.

 >     (2) how to know that job is running with mpi parallelization?

IMHO, the simplest way is from dayfile:
     cycle 1     (Ср. сент. 21 21:59:09 SAMT 2016)       (60/99 to go)
 >   lapw0 -p    (21:59:09) starting parallel lapw0 at Ср. сент. 21 
21:59:09 SAMT 2016
-------- .machine0 : processors
running lapw0 in single mode  <-----***this is no mpi--)
10.221u 0.064s 0:10.35 99.3%    0+0k 0+28016io 0pf+0w
 >   lapw1  -up -p    -c         (21:59:19) starting parallel lapw1 at 
Ср. сент. 21 21:59:19 SAMT 2016
->  starting parallel LAPW1 jobs at Ср. сент. 21 21:59:19 SAMT 2016
running LAPW1 in parallel mode (using .machines) <---***this is k-point 
parallel.--)
9 number_of_parallel_jobs <-----***this is k-point parallel.--)
localhost(12) 131.805u 1.038s 2:13.24 99.6% 0+0k 0+94072io 0pf+0w
...
localhost(12) 122.034u 1.234s 2:03.67 99.6% 0+0k 0+81472io 0pf+0w
    Summary of lapw1para: <------***this is k-point parallel.--)

 >     the *.err file seems as:
>     cp: cannot stat `CuGaO2.scfdmup': No such file or directory      >>>
>     why this is error? I want to overcome this.

I don't know, and I am afraid nobody knows without info

>     The :log file
>     Tue Jan 17 22:16:14 IST 2017> (x) lapw0
>     Tue Jan 17 22:16:17 IST 2017> (x) orb -up
>     Tue Jan 17 22:16:17 IST 2017> (x) orb -dn
>     Tue Jan 17 22:16:17 IST 2017> (x) lapw1 -up -orb
>     Tue Jan 17 22:17:26 IST 2017> (x) lapw2 -up -orb

log file gives in my case (k-points parallel.!, do not know with mpi):
">   (runsp_lapw) options: -cc 0.005 -i 60 -p
Mond. Sept 19 15:10:18 SAMT 2016> (x) lapw0 -p
Mond. Sept 19 15:10:29 SAMT 2016> (x) lapw1 -up -p -c
Mond. Sept 19 15:12:52 SAMT 2016> (x) lapw1 -dn -p -c
Mond. Sept 19 15:15:09 SAMT 2016> (x) lapw2 -up -p -c ...
"

>     (3) I want to know how to change below variable in the job file so
>     that I can run more effectively mpi run
>     # the following number / 4 = number of nodes
>     #$ -pe mpich 32
>     set mpijob=1                        ??
>     set jobs_per_node=4                    ??
>     #### the definition above requests 32 cores and we have 4 cores /node.
>     #### We request only k-point parallel, thus mpijob=1
>     #### the resulting machines names are in $TMPDIR/machines
>     setenv OMP_NUM_THREADS 1    ???????

I don't know.

>     (4) The job with 32 core and with 64 core (with "set mpijob=2") taking ~equal time for scf cycles.

 From your log file it looks like you do not have any parallelization, 
so in both cases you have equal time.

Best wishes
   Lyudmila Dobysheva
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