Dear Michael, Thank you for your reply. Yes we are going to try for maximizing performance of our system.
Thanks once again, With regards, On 4 Apr 2014 20:38, "Michael Sluydts" <[email protected]> wrote: > Hello, > > Due to lack of information on what you are simulating and with which > settings I think you will find more useful to perform the tests yourself > where you vary the amount of CPUs used, that way you can see the actual > difference. > > > Kind regards, > > Michael Sluydts > > shamik chakrabarti schreef op 4/04/2014 17:02: > > Dear Prof. Blaha Sir, > > To continue from your last suggestions we have noticed the timing of a > single iteration. It is 10 minutes for 16 atoms/unit cell calculation. > Sir, do you think that this speed is ok considering our system having 16 > cpus?.. Yes of course for we have to go for k-parallization. > > Looking forwards to your comments and suggestion. > > With regards, > On 3 Apr 2014 18:04, "shamik chakrabarti" <[email protected]> wrote: > >> Dear wien2k users, >> >> We are working on a Li based silicate materials. We are trying to >> do simultaneous optimization of lattice parameters and atomic coordinates. >> For that we are using "Option 6" in volume optimize program while edited >> optimized.job to perform simultaneous force minimization. The calculation >> was run smoothly up to 2 structures i.e, case_abc_1.0 and case_abc_2.0. >> Then due to power failure the calculation was remain stopped for several >> hours.. We restarted the calculation by putting # to the two lines >> corresponding to 1st and 2nd structure in optimize.job...such that the >> calculation starts from the structure case_abc_3.0....However, while >> running for 3rd structure the following display came in "show dayfile" >> option. >> >> ERROR status in case_abc___3.0 >> mini 00000000004035D9 Unknown Unknown >> Unknown >> libc.so.6 000000349521ECDD Unknown Unknown >> Unknown >> mini 00000000004036E6 Unknown Unknown >> Unknown >> mini 0000000000412AA6 MAIN__ 25 mini.f >> mini 000000000040C6AB haupt_ 593 >> haupt.f >> mini 000000000041A39F wrtscf_ 23 >> wrtscf.f >> mini 0000000000451F5A Unknown Unknown >> Unknown >> mini 0000000000453C1E Unknown Unknown >> Unknown >> Image PC Routine Line >> Source >> forrtl: severe (64): input conversion error, unit -5, file Internal >> Formatted Read >> 3.887u 0.013s 0:03.90 99.7% 0+0k 0+11912io 0pf+0w >> DSTART ENDS >> 3.879u 0.008s 0:03.88 99.7% 0+0k 0+11904io 0pf+0w >> DSTART ENDS >> 3.879u 0.011s 0:03.89 99.7% 0+0k 0+11904io 0pf+0w >> DSTART ENDS >> clmextrapol_lapw has generated a new case.clmdn >> 0.196u 0.007s 0:00.20 95.0% 0+0k 0+8032io 0pf+0w >> 3.888u 0.015s 0:03.90 99.7% 0+0k 0+13528io 0pf+0w >> DSTART ENDS >> running dstart in single mode >> clmextrapol_lapw has generated a new case.clmup >> 0.196u 0.010s 0:00.20 100.0% 0+0k 0+8032io 0pf+0w >> 3.929u 0.020s 0:03.94 100.0% 0+0k 0+13528io 0pf+0w >> DSTART ENDS >> running dstart in single mode >> clmextrapol_lapw has generated a new case.clmsum >> 0.195u 0.004s 0:00.20 95.0% 0+0k 0+8032io 0pf+0w >> 3.923u 0.017s 0:03.94 99.7% 0+0k 0+13528io 0pf+0w >> DSTART ENDS >> running dstart in single mode >> 3.888u 0.003s 0:03.89 99.7% 0+0k 0+11904io 0pf+0w >> DSTART ENDS >> 3.895u 0.010s 0:03.91 99.7% 0+0k 0+11904io 0pf+0w >> DSTART ENDS >> 3.934u 0.010s 0:03.94 100.0% 0+0k 0+11912io 0pf+0w >> DSTART ENDS >> >> >> we are using wien2k 13.1 >> >> What could be the possible reasons for this error?.any response in this >> regard will be fruitful for us. Thanks in advance. >> >> with regards, >> -- >> Shamik Chakrabarti >> Senior Research Fellow >> Dept. of Physics & Meteorology >> Material Processing & Solid State Ionics Lab >> IIT Kharagpur >> Kharagpur 721302 >> INDIA >> > > > _______________________________________________ > Wien mailing > [email protected]http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > > > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > >
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