case.output1_1 or similar (depending on spin,...) Am 01.11.2010 09:40, schrieb Maxim Rakitin: > Dear Prof. Blaha, > > Where can I find timings for parallel running programs? In my > calculations I usually get such strings in case.dayfile: > > Summary of lapw1para: > node-09-07 k=0 user=0 wallclock=0 > 0.692u 1.028s 14:50.98 0.1% 0+0k 0+0io 0pf+0w > > But this 'time' command output is for lapw1para script, not for actual > lapw1c_mpi programs. The same situation is for lapw0/2. > > Thank you. > > Best regards, > Maxim Rakitin > Email:rms85 at physics.susu.ac.ru > Web:http://www.susu.ac.ru > > > 01.11.2010 11:48, Peter Blaha ?????: >> When the EF WARNING occurs during the scf cycle, but not at the end, >> this is no problem. >> >> However, your lines: >> >> lapw1 (14:40:19) 800.850u 14.192s 54:24.88 24.9% 0+0k 0+0io 0pf+0w >> >> lapw0 (14:37:49) 34.906u 4.344s 2:28.51 26.4% 0+0k 0+0io 0pf+0w >> >> are suspicious. You get only 25% of the CPU. lapw1 should finish after >> 14 min, but took almost one hour. >> Either 3 other jobs are running on this single cpu machine, or you run >> out of memory (you have very large system times !) and the machine >> pages. (Check with the top command during execution. >> >> If memory is all used, either reduce RKMAX or go to a different machine. >> >>> I have tried again to run a regular LDA calculations. Again as in the >>> LDA+U case, lapw2 takes very long time (calculating like 2 days >>> already), and there is an interesting error: >>> >>> dayfile >>> *********************************************************************** >>> >>> 0.461365296892454 211.999990982969 212.000016483888 >>>> lapw2 (15:34:45) WARNING: EF not accurate, new emin,emax,NE-min,NE-max >>>> 0.461365291265349 >>>> lapw1 (14:40:19) 800.850u 14.192s 54:24.88 24.9% 0+0k 0+0io 0pf+0w >>>> lapw0 (14:37:49) 34.906u 4.344s 2:28.51 26.4% 0+0k 0+0io 0pf+0w >>> >>> cycle 1 (Thu Oct 28 14:37:49 EDT 2010) (1/99 to go) >>> >>> start (Thu Oct 28 14:37:49 EDT 2010) with lapw0 (1/99 to go) >>> >>> *********************************************************************** >>> I have seen it before for this compound during earlier trials. In >>> general, somehow this compound Gd5Si4 takes maybe 10 times longer to go >>> through the initial lapw0, lapw1 cycles than other transition metal >>> containing compounds I was calculating with about 10 times finer k-mesh! >>> And sizes of the unit cells are roughly comparable. >>> >>> I have attached a scf2 file from this cycle. >>> >>> Gd5Si4_np_2nd.scf2 >>> *********************************************************************** >>> :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 >>> Bandranges (emin - emax) and occupancy: >>> :BAN00204: 204 0.457469 0.458922 2.00000000 >>> :BAN00205: 205 0.458380 0.459246 2.00000000 >>> :BAN00206: 206 0.458579 0.459997 2.00000000 >>> :BAN00207: 207 0.459122 0.460319 2.00000000 >>> :BAN00208: 208 0.459122 0.460319 2.00000000 >>> :BAN00209: 209 0.459929 0.460891 2.00000000 >>> :BAN00210: 210 0.459944 0.460891 2.00000000 >>> :BAN00211: 211 0.460551 0.461480 1.89644048 >>> :BAN00212: 212 0.460552 0.461646 1.73748489 >>> :BAN00213: 213 0.460552 0.462067 0.30738641 >>> :BAN00214: 214 0.461259 0.462270 0.05869553 >>> :BAN00215: 215 0.461611 0.462536 0.00000000 >>> :BAN00216: 216 0.461611 0.462545 0.00000000 >>> :BAN00217: 217 0.461923 0.462744 0.00000000 >>> :BAN00218: 218 0.461923 0.462895 0.00000000 >>> :BAN00219: 219 0.462510 0.463225 0.00000000 >>> Energy to separate low and high energystates: 0.02312 >>> >>> >>> :NOE : NUMBER OF ELECTRONS = 424.000 >>> >>> :FER : F E R M I - ENERGY(TETRAH.M.)= 0.46137 >>> *********************************************************************** >>> >>> Looking forward to your advises and ideas, >>> Thank you, >>> Volodymyr >>> >>> >>> >>> _______________________________________________ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
