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