You did not get any error "that was visible to you". In parallel execution, the worst errors are those you do not see. There can be many reasons why a parallel code hangs. First of all, try a newer version of QE
Paolo On Fri, Nov 6, 2015 at 3:37 PM, nirav msc <[email protected]> wrote: > Dear QE users and Developers, > > I am finding the problem during the vc-relax calculation of my material. > vc-relax calculation is going to hang after generating total energy for few > number of iterations and then after no further progress is observed in > output file of the calculation; while the output of "top" command shows the > running of all the 4 processors (means no termination of the given job). > > I did not get any error during the given job. I am using 5.0.2 version > of espresso and I am running my calculation by using below command > > mpirun -np 4 pw.x -in FeNi.vcr.in> FeNi.vcr.out > > Anyone kindly suggest the solution or suggestions for the same? Your help > will be highly appreciated. > > For your reference input file is given below. > > &control > calculation = 'vc-relax' > restart_mode = 'from_scratch' , > prefix='FeNi', > outdir='/tmp/' , > pseudo_dir = '/usr/share/espresso/pseudo/', > disk_io = 'default' , > verbosity = 'default' , > nstep=300 > etot_conv_thr=1.0E-5 > forc_conv_thr=1.0D-4 > iprint = 10 > tstress = .true. , > tprnfor = .true. , > max_seconds=120000 > dt=20 > / > &system > ibrav=0, nat=2, ntyp= 2, > ecutwfc= 50, ecutrho=500 > occupations='smearing', smearing='m-v', degauss=0.01, > nspin =2 > starting_magnetization(1)=0.1, starting_magnetization(2)=0.1 > lda_plus_u=.false. > / > &electrons > diagonalization='david' > mixing_mode = 'plain' > mixing_beta = 0.1 > conv_thr = 1.0d-5 > electron_maxstep=200 > / > &ions > / > &cell > cell_dynamics='damp-w' > press=0 > wmass=0.0070 > / > CELL_PARAMETERS Hexagonal > 13.000 0.0000 0.0000 > 0.0000 13.000 0.0000 > 0.0000 0.0000 18.382 > > ATOMIC_SPECIES > Fe 1 Fe.pbe-nd-rrkjus.UPF > Ni 1 Ni.pbe-nd-rrkjus.UPF > > ATOMIC_POSITIONS alat > Fe 0.0 0.0 0.0 > Ni 0.5 0.5 0.5 > > K_POINTS automatic > 4 4 4 1 1 1 > > > Thanks > > > > Nirav Pandya, > > Ph.D. student > > India > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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