Hi dear Kondrin I do not have nothing as you suggested wrote in my output file
At this point is not clear to me what i have to do to be able to run pw.x in parallel calculations many of my colleagues just installed OpenMpi and used the below commands i firstly wrote: mpirun -np 4 ~/Software/espresso-5.1/bin/pw.x -ni2 -nk2 -i pvdf.scf.in >pvdf.scf.out without doing anything on the already installed QE, so i do not know what is missing Where can i find useful information about this topic? Or, Can you give me some suggestion? Cheers Wish you a nice weekend Francesco Il 14/02/2015 12:57, MKondrin ha scritto: > Francesco Pelizza wrote: >> Hello Dear Paolo and co-workers, >> >> I am having some difficulties in obtaining output file when I run >> parallel calculation with scf (pw.x). >> >> Using OpenMPI, I used these commands: >> mpirun -np 4 ~/Software/espresso-5.1/bin/pw.x -ni2 -nk2 -i pvdf.scf.in >> >pvdf.scf.out >> mpirun -np 4 ~/Software/espresso-5.1/bin/pw.x -i pvdf.scf.in >pvdf.scf.out >> >> >> and the calculation works but the problem is the output file, where >> everything is written many times, the same number of times of the number >> of processors i've been used, so if i use 4 processor the output file >> data are written 4 times, if i use 3 processors the data are written in >> the same output file 3 times and so on >> and everything in the output file became FUZZY >> >> grep or awk command give multiple data instead of only once per >> simulation, it prints me many data as the same amount of processors i use >> >> I had the same problem with the input file with this synthax: >> mpirun -np 4 ~/Software/espresso-5.1/bin/pw.x -ni2 -nk2 < pvdf.scf.in >> >pvdf.scf.out >> >> I solved the problem for the input file with this synthax: >> mpirun -np 4 ~/Software/espresso-5.1/bin/pw.x -ni2 -nk2 -i pvdf.scf.in >> >pvdf.scf.out >> >> This synthax doesn't solve the problem: >> mpirun -np 4 ~/Software/espresso-5.1/bin/pw.x -ni2 -nk2 -i pvdf.scf.in >> -o pvdf.scf.out >> >> >> So now the input file is written only once (avoiding problems during the >> reading), but i do not know how to solve the problem witht the output >> file tha tis still written many times instead of only once >> >> I am not finding anywhere a complete list of argument i can use in >> pw.x...... >> >> Can you help me? >> >> Best wishes >> >> Sincerly >> >> Francesco Pelizza >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> >> > Did you really use parallel version of pw.x? If so you should have in > the beginning of output file something like: > > Parallel version (MPI), running on 64 processors > K-points division: npool = 8 > R & G space division: proc/pool = 8 > > Your problems looks like your having serial copies of the pw.x launched > on different nodes and each of them overwriting the same output file. > > Best regards, > > M. V. Kondrin (High Pressure Physics Institute RAS, Troitsk, Russia) > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
