Almost certainly it is what it implies -- there is not enough memory for the calculation to run. Did you run with a small RKMAX, e.g. 2.5? (Check the FAQ).
N.B., you may need to use .lcore or increase the RMT of the C otherwise you lose some of the C 1s core electrons. 2011/4/28 <yangding at aps.anl.gov>: > Dear WIEN users, > > I am using WIEN10.1 to calculate the CO(C5H5)2 (structure file is attached). > However, I always got error message during lapw1 process. There is no > detailed error information in the lapw1.error file except for "Error in > LAPW1". The Dayfile and STDOUT messages are listed as following. I will > appreciate if you could provide any clue on this problem. > > regards, > Yang Ding > > ---------------------------------------------------------------------- > System: > Hardware: HP Z800 workstation (Intel XEON) > OS: Fedora 11:0 > RAM: 24 GB > Virtual memory: 32 GB > > Dimension parameters: > NMATMAX = 150000 > NUME = 50000 > > ---------------------------------------------------------------------- > Dayfile: > > > ? ?start ? ? ? (Thu Apr 28 18:54:43 CDT 2011) with lapw0 (1/99 to go) > > ? ?cycle 1 ? ? (Thu Apr 28 18:54:43 CDT 2011) ?(1/99 to go) > >> ? lapw0 ? ? ? (18:54:43) 83.169u 1.176s 1:24.67 99.5% 0+0k 64496+52288io >> 88pf+0w >> ? lapw1 ? ? ? (18:56:07) 32.515u 0.242s 0:32.81 99.8% 0+0k 104+17936io 0pf+0w > error: command ? /home/yang/WIEN/lapw1 lapw1.def ? failed > >> ? stop error > > ------------------------------------------------------------------ > STDOUT > > APW0 END > forrtl: severe (41): insufficient virtual memory > Image ? ? ? ? ? ? ?PC ? ? ? ? ? ? ? ?Routine ? ? ? ? ? ?Line ? ? ? ?Source > lapw1 ? ? ? ? ? ? ?000000000051868D ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lapw1 ? ? ? ? ? ? ?0000000000517195 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lapw1 ? ? ? ? ? ? ?00000000004B8130 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lapw1 ? ? ? ? ? ? ?000000000047192A ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lapw1 ? ? ? ? ? ? ?000000000049C395 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lapw1 ? ? ? ? ? ? ?000000000044E0FB ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lapw1 ? ? ? ? ? ? ?0000000000412286 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lapw1 ? ? ? ? ? ? ?000000000040DF5D ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lapw1 ? ? ? ? ? ? ?000000000043436C ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lapw1 ? ? ? ? ? ? ?0000000000404ABC ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > libc.so.6 ? ? ? ? ?0000003462C1EA4D ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lapw1 ? ? ? ? ? ? ?00000000004049B9 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > >> ? stop error > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
