Thank you very much Prof. Lyudmila Please see my updated reduced query.
> 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. > I compiled Win2k_16 with mpiifort and mpiicc, so my question is whether mpiifort and mpiicc is correct or I should use mpifort and mpicc (look for double "i"). Hope, this question is now well framed. > > > (2) how to know that job is running with mpi parallelization? > > IMHO, the simplest way is from dayfile: > It is good idea to see in case.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.--) > Thank you very much for detailed answer. > > > the *.err file seems as: > >> cp: cannot stat `CuGaO2.scfdmup': No such file or directory >>> >> > I don't know, and I am afraid nobody knows without info > This is not a problem, this is set by default dor runsp_c_lapw case by Prof. Peter to save computational time. I got answer from three years old answer by Prof. Peter. 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 ... Okay, because you are running run_lapw -c case. (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. > Okay, may be someone else may look for this. > > (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. > Yeah, it may be. But if I use "set mpijob=1" then it runs well for k-point parallelization. Thnak you very much Sincerely Sincerely Bhamu > >
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