Dear Filippo, thanks for your reply. Actually i am using the serial basis calculation and no MPI processor is there. i am using Intel core 2 duo (3 GB ram, 320 HD) with ubuntu-12.04 and the espresso version is 5.0.1 with single system.
On Mon, Oct 29, 2012 at 2:51 AM, Filippo Spiga <spiga.filippo at gmail.com>wrote: > Dear Bramha, > > can you tell us how did you run the calculation? Serial or parallel? With > or without OpenMP? How many MPI processes? How many OpenMP threads? > > Cheers, > Filippo > > On Oct 28, 2012, at 5:35 PM, Bramha Pandey <pandey.bramha at gmail.com> > wrote: > > Dear All, > I was running a 'vc-cp' calculation and got the following error::: > > >>> ** On entry to DGEMM parameter number 13 had an illegal value <<<< > > for your kind attention, i am giving my input for 'vc-cp' run. > &control > calculation='vc-cp', > restart_mode='reset_counters', > nstep=100, iprint=50, isave=100, > dt=8.0, > ndr=92, ndw=93, >>>>>>>>>>>>>>>>>>>>>>>> ndr=92 is the previous > relax temp output by cp code sucessfully. > tprnfor=.true.,tabps=.true., > pseudo_dir='./pseudo/', > outdir='./temp/', > / > &system > ibrav= 0, nat= 8, ntyp= 3, > ecutwfc = 60, > lda_plus_u = .true., Hubbard_U(2) = 0.92616, Hubbard_U(3) = 3.020318, > nr1b=16, nr2b=16, nr3b=16, > > / > &electrons > electron_dynamics='verlet', ortho_max=30, > emass=700., emass_cutoff=3., > / > &ions > ion_dynamics='verlet', ion_temperature='nose', > tempw=300, fnosep=6.6666, > ion_radius(1)=1.0, ion_radius(2)=1.0, > / > &cell > CELL_PARAMETERS='from_input' , > cell_dynamics='pr', cell_temperature='nose', > temph=300., fnoseh=8.6071, press=1.0, > / > &PRESS_AI > pvar=.true., P_in=0, P_fin=200, > / > > ATOMIC_SPECIES > In 114.82 In.pz-bhs.UPF > Ga 69.723 Ga.pz-bhs.UPF > As 74.922 As.pz-bhs.UPF > ATOMIC_POSITIONS crystal > Ga 0.00 0.00 0.00 > Ga 0.5 0 0.5 > Ga 0 0.5 0.5 > Ga 0.5 0.5 0 > As 0.25 0.25 0.25 > As 0.75 0.25 0.75 > As 0.25 0.75 0.75 > As 0.75 0.75 0.25 > CELL_PARAMETERS {bohr} > 10.48 0.0000000 0.00000000 > 0.0000000 10.48 0.00000000 > 0.0000000 0.0000000 10.48 > > Any comments are appreciable . > -- > Thanks and Regards > Bramha Prasad Pandey > Indian School of Mines(ISM) > Dhanbad, INDIA. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > -- > Mr. Filippo SPIGA, M.Sc. > http://filippospiga.me ~ skype: filippo.spiga > > ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey Indian School of Mines(ISM) Dhanbad, INDIA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121029/e07c4ffb/attachment-0001.html